GENERAL INFO

Title: 000092193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 5
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: -930.554143472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8797 -1.1546 4.8192 7.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1532 -112.9995 -112.6699 -10.4500 14.0795 0.7654

JOB |

Energies

Energy Value Units
SCF Done: -930.554137213 Eh
Zero-point correction 0.198285 Eh
Thermal correction to Energy 0.213678 Eh
Thermal correction to Enthalpy 0.214623 Eh
Thermal correction to Gibbs Free Energy 0.154218 Eh
Sum of electronic and zero-point Energies -930.355853 Eh
Sum of electronic and thermal Energies -930.340459 Eh
Sum of electronic and thermal Enthalpies -930.339515 Eh
Sum of electronic and thermal Free Energies -930.399920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8165 1.6296 -4.7586 7.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2741 -113.6229 -112.9059 11.0208 -12.8361 1.1377

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