GENERAL INFO

Title: 000147221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 4
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: -855.267015501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5868 -1.9095 0.5983 8.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4279 -95.6198 -105.2629 -11.4707 -0.8984 1.2684

JOB |

Energies

Energy Value Units
SCF Done: -855.267026810 Eh
Zero-point correction 0.193590 Eh
Thermal correction to Energy 0.207885 Eh
Thermal correction to Enthalpy 0.208829 Eh
Thermal correction to Gibbs Free Energy 0.152018 Eh
Sum of electronic and zero-point Energies -855.073437 Eh
Sum of electronic and thermal Energies -855.059142 Eh
Sum of electronic and thermal Enthalpies -855.058197 Eh
Sum of electronic and thermal Free Energies -855.115009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6683 -1.6084 0.0090 8.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0250 -94.9561 -105.4384 -11.3975 -0.0201 -0.0232

Report data Creative Commons License
This HTML file Creative Commons License