GENERAL INFO

Title: /18 18_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474272
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H16BN4O3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1163.89769573 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8663 -0.7099 3.7889 4.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8992 -129.9228 -145.4325 8.6395 8.1066 -1.4744

JOB |

Energies

Energy Value Units
SCF Done: -1163.89769573 Eh
Zero-point correction 0.326955 Eh
Thermal correction to Energy 0.348380 Eh
Thermal correction to Enthalpy 0.349324 Eh
Thermal correction to Gibbs Free Energy 0.275046 Eh
Sum of electronic and zero-point Energies -1163.570741 Eh
Sum of electronic and thermal Energies -1163.549316 Eh
Sum of electronic and thermal Enthalpies -1163.548372 Eh
Sum of electronic and thermal Free Energies -1163.622650 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8663 -0.7099 3.7889 4.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8992 -129.9228 -145.4325 8.6395 8.1066 -1.4744

JOB |

Energies

Energy Value Units
SCF Done: -1165.15585647 Eh

Energy Value Units
HF -1165.1558565 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7736 -0.6256 3.7148 4.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8745 -129.8832 -146.5005 9.3858 8.1802 -1.4883

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