GENERAL INFO

Title: /29 29_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474510
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BN3O2
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: -805.024287910 Eh

Spin

S^2

S**2 before annihilation = 0.7888

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3654 -0.6740 0.0955 0.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1528 -105.6554 -100.2088 7.1360 -3.5796 5.6257

JOB |

Energies

Energy Value Units
SCF Done: -805.024287910 Eh
Zero-point correction 0.263777 Eh
Thermal correction to Energy 0.281605 Eh
Thermal correction to Enthalpy 0.282549 Eh
Thermal correction to Gibbs Free Energy 0.216026 Eh
Sum of electronic and zero-point Energies -804.760511 Eh
Sum of electronic and thermal Energies -804.742683 Eh
Sum of electronic and thermal Enthalpies -804.741739 Eh
Sum of electronic and thermal Free Energies -804.808261 Eh

Spin

S^2

S**2 before annihilation = 0.7888

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3654 -0.6740 0.0955 0.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1528 -105.6554 -100.2088 7.1360 -3.5796 5.6257

JOB |

Energies

Energy Value Units
SCF Done: -805.903999808 Eh

Energy Value Units
HF -805.9039998 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4617 -0.5227 0.1466 0.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3903 -106.7111 -100.8138 7.8542 -3.7050 5.8624

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