GENERAL INFO

Title: /44 44_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474894
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: -805.061143866 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0788 2.7053 0.4073 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9557 -104.5401 -102.7828 -4.4693 -3.3570 -5.5940

JOB |

Energies

Energy Value Units
SCF Done: -805.061143866 Eh
Zero-point correction 0.266114 Eh
Thermal correction to Energy 0.283684 Eh
Thermal correction to Enthalpy 0.284628 Eh
Thermal correction to Gibbs Free Energy 0.218601 Eh
Sum of electronic and zero-point Energies -804.795030 Eh
Sum of electronic and thermal Energies -804.777460 Eh
Sum of electronic and thermal Enthalpies -804.776516 Eh
Sum of electronic and thermal Free Energies -804.842543 Eh

Spin

S^2

S**2 before annihilation = 0.7797

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0788 2.7053 0.4073 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9557 -104.5401 -102.7828 -4.4693 -3.3570 -5.5940

JOB |

Energies

Energy Value Units
SCF Done: -805.939815210 Eh

Energy Value Units
HF -805.9398152 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9706 2.5517 0.4797 3.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1285 -105.5260 -103.8603 -4.9650 -3.3505 -5.6941

Report data Creative Commons License
This HTML file Creative Commons License