GENERAL INFO

Title: 000090007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57642
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: -477.707718392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2587 0.0000 0.0440 4.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2233 -57.3382 -66.9364 0.0001 -0.2195 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -477.707728034 Eh
Zero-point correction 0.156549 Eh
Thermal correction to Energy 0.166250 Eh
Thermal correction to Enthalpy 0.167195 Eh
Thermal correction to Gibbs Free Energy 0.120113 Eh
Sum of electronic and zero-point Energies -477.551179 Eh
Sum of electronic and thermal Energies -477.541478 Eh
Sum of electronic and thermal Enthalpies -477.540534 Eh
Sum of electronic and thermal Free Energies -477.587615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2505 0.0000 -0.2661 4.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3661 -57.3383 -66.9741 0.0001 -0.6834 0.0001

Report data Creative Commons License
This HTML file Creative Commons License