GENERAL INFO

Title: 000018750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 1
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: -476.507598438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0503 1.5459 -0.0001 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2621 -60.3062 -67.8550 10.3902 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -476.507606886 Eh
Zero-point correction 0.136811 Eh
Thermal correction to Energy 0.144840 Eh
Thermal correction to Enthalpy 0.145785 Eh
Thermal correction to Gibbs Free Energy 0.104128 Eh
Sum of electronic and zero-point Energies -476.370796 Eh
Sum of electronic and thermal Energies -476.362767 Eh
Sum of electronic and thermal Enthalpies -476.361822 Eh
Sum of electronic and thermal Free Energies -476.403478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9461 1.6118 0.0001 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8614 -61.7694 -67.8549 -9.8191 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License