GENERAL INFO

Title: 000014318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2
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: -551.673535941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2472 -2.5914 -0.0334 7.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4675 -62.3761 -70.2443 2.7529 -0.3648 0.0456

JOB |

Energies

Energy Value Units
SCF Done: -551.673538857 Eh
Zero-point correction 0.139726 Eh
Thermal correction to Energy 0.149718 Eh
Thermal correction to Enthalpy 0.150662 Eh
Thermal correction to Gibbs Free Energy 0.103276 Eh
Sum of electronic and zero-point Energies -551.533813 Eh
Sum of electronic and thermal Energies -551.523821 Eh
Sum of electronic and thermal Enthalpies -551.522877 Eh
Sum of electronic and thermal Free Energies -551.570263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2637 -2.5442 0.0574 7.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0028 -62.4777 -70.2423 -2.9179 -0.3277 -0.0427

Report data Creative Commons License
This HTML file Creative Commons License