GENERAL INFO

Title: 000187328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 3
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: -780.149565378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8564 -3.9441 1.1147 4.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1121 -87.9314 -102.1710 7.0960 2.2030 3.0218

JOB |

Energies

Energy Value Units
SCF Done: -780.149565339 Eh
Zero-point correction 0.190043 Eh
Thermal correction to Energy 0.202846 Eh
Thermal correction to Enthalpy 0.203791 Eh
Thermal correction to Gibbs Free Energy 0.150596 Eh
Sum of electronic and zero-point Energies -779.959522 Eh
Sum of electronic and thermal Energies -779.946719 Eh
Sum of electronic and thermal Enthalpies -779.945775 Eh
Sum of electronic and thermal Free Energies -779.998969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8719 3.9695 -0.9767 4.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7031 -87.8349 -101.9241 -6.6218 -2.5652 3.2772

Report data Creative Commons License
This HTML file Creative Commons License