GENERAL INFO

Title: 000069695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -513.584254378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2906 0.6282 -0.3126 4.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6562 -52.1072 -65.6690 -6.9121 0.2199 -0.9157

JOB |

Energies

Energy Value Units
SCF Done: -513.584263755 Eh
Zero-point correction 0.132999 Eh
Thermal correction to Energy 0.142914 Eh
Thermal correction to Enthalpy 0.143858 Eh
Thermal correction to Gibbs Free Energy 0.097216 Eh
Sum of electronic and zero-point Energies -513.451265 Eh
Sum of electronic and thermal Energies -513.441350 Eh
Sum of electronic and thermal Enthalpies -513.440405 Eh
Sum of electronic and thermal Free Energies -513.487048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5406 2.5232 0.0077 4.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8066 -50.3771 -65.7230 -2.6557 -0.0131 0.0108

Report data Creative Commons License
This HTML file Creative Commons License