GENERAL INFO

Title: 000019415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -626.742650583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5269 3.0267 0.0180 3.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0271 -85.2889 -75.7316 2.1468 0.0114 -0.0505

JOB |

Energies

Energy Value Units
SCF Done: -626.742650960 Eh
Zero-point correction 0.140666 Eh
Thermal correction to Energy 0.152982 Eh
Thermal correction to Enthalpy 0.153926 Eh
Thermal correction to Gibbs Free Energy 0.100731 Eh
Sum of electronic and zero-point Energies -626.601985 Eh
Sum of electronic and thermal Energies -626.589669 Eh
Sum of electronic and thermal Enthalpies -626.588725 Eh
Sum of electronic and thermal Free Energies -626.641920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5318 -3.0226 0.0005 3.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4403 -85.3763 -75.7313 2.3929 0.0011 0.0005

Report data Creative Commons License
This HTML file Creative Commons License