GENERAL INFO

Title: 000091283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -477.674670904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6676 3.2550 -0.3923 6.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3431 -61.7828 -66.9102 -7.1553 0.1147 0.0894

JOB |

Energies

Energy Value Units
SCF Done: -477.674694024 Eh
Zero-point correction 0.156418 Eh
Thermal correction to Energy 0.166716 Eh
Thermal correction to Enthalpy 0.167660 Eh
Thermal correction to Gibbs Free Energy 0.120189 Eh
Sum of electronic and zero-point Energies -477.518276 Eh
Sum of electronic and thermal Energies -477.507978 Eh
Sum of electronic and thermal Enthalpies -477.507034 Eh
Sum of electronic and thermal Free Energies -477.554505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5011 3.5509 -0.0028 6.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8198 -62.5384 -66.9200 8.2771 0.0192 0.0049

Report data Creative Commons License
This HTML file Creative Commons License