GENERAL INFO

Title: 000147223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78185
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: -855.265553832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7048 -4.6489 -0.0046 8.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9290 -100.1378 -105.4303 -16.4854 -0.0300 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -855.265567400 Eh
Zero-point correction 0.193285 Eh
Thermal correction to Energy 0.207633 Eh
Thermal correction to Enthalpy 0.208577 Eh
Thermal correction to Gibbs Free Energy 0.151472 Eh
Sum of electronic and zero-point Energies -855.072283 Eh
Sum of electronic and thermal Energies -855.057935 Eh
Sum of electronic and thermal Enthalpies -855.056990 Eh
Sum of electronic and thermal Free Energies -855.114095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5932 4.8291 -0.0046 8.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5682 -100.2156 -105.4302 -15.9985 0.0295 0.0078

Report data Creative Commons License
This HTML file Creative Commons License