GENERAL INFO

Title: 59__me_cinnoline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477561
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H11BN2
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -521.863559372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2286 1.4425 0.7834 4.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5759 -59.1929 -78.1363 -8.5953 -2.0323 0.7336

JOB |

Energies

Energy Value Units
SCF Done: -521.863559372 Eh
Zero-point correction 0.192436 Eh
Thermal correction to Energy 0.203468 Eh
Thermal correction to Enthalpy 0.204412 Eh
Thermal correction to Gibbs Free Energy 0.155430 Eh
Sum of electronic and zero-point Energies -521.671123 Eh
Sum of electronic and thermal Energies -521.660091 Eh
Sum of electronic and thermal Enthalpies -521.659147 Eh
Sum of electronic and thermal Free Energies -521.708129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2286 1.4425 0.7834 4.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5759 -59.1929 -78.1363 -8.5953 -2.0323 0.7336

JOB |

Energies

Energy Value Units
SCF Done: -521.978107139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0505 1.4287 1.3450 4.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3603 -60.3611 -80.0363 -8.0775 -3.2632 -0.1782

JOB |

Energies

Energy Value Units
SCF Done: -521.978107139 Eh
Zero-point correction 0.190895 Eh
Thermal correction to Energy 0.202923 Eh
Thermal correction to Enthalpy 0.203868 Eh
Thermal correction to Gibbs Free Energy 0.151837 Eh
Sum of electronic and zero-point Energies -521.787212 Eh
Sum of electronic and thermal Energies -521.775184 Eh
Sum of electronic and thermal Enthalpies -521.774240 Eh
Sum of electronic and thermal Free Energies -521.826270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0505 1.4287 1.3450 4.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3603 -60.3611 -80.0363 -8.0775 -3.2632 -0.1782

JOB |

Energies

Energy Value Units
SCF Done: -521.978107139 Eh

Energy Value Units
HF -521.9781071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0505 1.4287 1.3450 4.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3603 -60.3612 -80.0363 -8.0775 -3.2632 -0.1782

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