GENERAL INFO

Title: 000013731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -818.232449235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0789 -1.8515 1.2855 4.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2515 -113.0233 -106.6792 -14.7826 -15.0145 -3.2822

JOB |

Energies

Energy Value Units
SCF Done: -818.232461298 Eh
Zero-point correction 0.195558 Eh
Thermal correction to Energy 0.209104 Eh
Thermal correction to Enthalpy 0.210048 Eh
Thermal correction to Gibbs Free Energy 0.154493 Eh
Sum of electronic and zero-point Energies -818.036903 Eh
Sum of electronic and thermal Energies -818.023357 Eh
Sum of electronic and thermal Enthalpies -818.022413 Eh
Sum of electronic and thermal Free Energies -818.077969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9701 -1.1724 2.1401 4.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6102 -113.4097 -106.4411 -20.5637 -6.5949 0.1562

Report data Creative Commons License
This HTML file Creative Commons License