GENERAL INFO

Title: /58 58_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475208
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BNO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -503.562468565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5022 -0.7256 -1.6170 5.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4602 -62.1289 -69.9739 -1.8346 -1.8375 0.4402

JOB |

Energies

Energy Value Units
SCF Done: -503.562468565 Eh
Zero-point correction 0.191527 Eh
Thermal correction to Energy 0.202956 Eh
Thermal correction to Enthalpy 0.203900 Eh
Thermal correction to Gibbs Free Energy 0.153471 Eh
Sum of electronic and zero-point Energies -503.370941 Eh
Sum of electronic and thermal Energies -503.359513 Eh
Sum of electronic and thermal Enthalpies -503.358568 Eh
Sum of electronic and thermal Free Energies -503.408997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5022 -0.7256 -1.6170 5.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4602 -62.1289 -69.9739 -1.8346 -1.8375 0.4402

JOB |

Energies

Energy Value Units
SCF Done: -504.117702536 Eh

Energy Value Units
HF -504.1177025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6079 -0.7456 -1.4754 5.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1122 -62.4884 -70.4714 -1.7292 -1.6001 0.7057

Report data Creative Commons License
This HTML file Creative Commons License