GENERAL INFO

Title: 000085620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54131
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: -513.581409869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2892 -3.6473 -0.0050 4.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2935 -57.5073 -65.7773 -8.0651 0.0304 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -513.581412711 Eh
Zero-point correction 0.134521 Eh
Thermal correction to Energy 0.143358 Eh
Thermal correction to Enthalpy 0.144302 Eh
Thermal correction to Gibbs Free Energy 0.099778 Eh
Sum of electronic and zero-point Energies -513.446892 Eh
Sum of electronic and thermal Energies -513.438055 Eh
Sum of electronic and thermal Enthalpies -513.437111 Eh
Sum of electronic and thermal Free Energies -513.481634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2364 -3.6943 0.0080 4.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6340 -57.8667 -65.7772 8.0581 0.0218 0.0257

Report data Creative Commons License
This HTML file Creative Commons License