GENERAL INFO

Title: 000025786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17368
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: -513.617606276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4586 -0.0650 -0.0017 5.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2546 -51.5779 -65.8057 -0.4550 0.0000 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -513.617606526 Eh
Zero-point correction 0.135984 Eh
Thermal correction to Energy 0.143686 Eh
Thermal correction to Enthalpy 0.144630 Eh
Thermal correction to Gibbs Free Energy 0.103255 Eh
Sum of electronic and zero-point Energies -513.481622 Eh
Sum of electronic and thermal Energies -513.473921 Eh
Sum of electronic and thermal Enthalpies -513.472977 Eh
Sum of electronic and thermal Free Energies -513.514352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4587 0.0531 0.0017 5.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6963 -51.5771 -65.8058 0.4442 -0.0007 0.0027

Report data Creative Commons License
This HTML file Creative Commons License