GENERAL INFO

Title: 000137096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71268
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: -477.712417853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8464 -0.2071 0.3457 3.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2511 -56.7098 -66.5696 2.9037 0.9542 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -477.712437906 Eh
Zero-point correction 0.155713 Eh
Thermal correction to Energy 0.165704 Eh
Thermal correction to Enthalpy 0.166648 Eh
Thermal correction to Gibbs Free Energy 0.119919 Eh
Sum of electronic and zero-point Energies -477.556725 Eh
Sum of electronic and thermal Energies -477.546734 Eh
Sum of electronic and thermal Enthalpies -477.545790 Eh
Sum of electronic and thermal Free Energies -477.592519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8621 -0.2066 0.0152 3.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1460 -56.7345 -66.4787 -2.5919 -0.0814 -0.0332

Report data Creative Commons License
This HTML file Creative Commons License