GENERAL INFO

Title: 000006739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.719045165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4402 0.0723 0.0000 5.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9073 -58.7542 -65.5652 -0.7988 0.0007 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -514.719011814 Eh
Zero-point correction 0.154986 Eh
Thermal correction to Energy 0.164179 Eh
Thermal correction to Enthalpy 0.165123 Eh
Thermal correction to Gibbs Free Energy 0.120904 Eh
Sum of electronic and zero-point Energies -514.564026 Eh
Sum of electronic and thermal Energies -514.554833 Eh
Sum of electronic and thermal Enthalpies -514.553888 Eh
Sum of electronic and thermal Free Energies -514.598108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4129 0.5501 0.0000 5.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5838 -58.9267 -65.5641 -1.5865 0.0008 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License