GENERAL INFO

Title: 000055431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 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: -817.081517418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0571 -5.2373 -0.0033 7.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7730 -101.9544 -104.8058 0.2704 0.0115 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -817.081518712 Eh
Zero-point correction 0.174456 Eh
Thermal correction to Energy 0.186816 Eh
Thermal correction to Enthalpy 0.187761 Eh
Thermal correction to Gibbs Free Energy 0.135548 Eh
Sum of electronic and zero-point Energies -816.907063 Eh
Sum of electronic and thermal Energies -816.894702 Eh
Sum of electronic and thermal Enthalpies -816.893758 Eh
Sum of electronic and thermal Free Energies -816.945971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0901 -5.2053 -0.0033 7.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8869 -101.7667 -104.8058 0.2128 0.0119 -0.0098

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