GENERAL INFO

Title: 000277971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.733695504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0856 -7.8972 0.0086 7.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8191 -126.9914 -106.3278 -0.1082 -5.1439 0.0914

JOB |

Energies

Energy Value Units
SCF Done: -949.733755226 Eh
Zero-point correction 0.236497 Eh
Thermal correction to Energy 0.253843 Eh
Thermal correction to Enthalpy 0.254787 Eh
Thermal correction to Gibbs Free Energy 0.188054 Eh
Sum of electronic and zero-point Energies -949.497259 Eh
Sum of electronic and thermal Energies -949.479912 Eh
Sum of electronic and thermal Enthalpies -949.478968 Eh
Sum of electronic and thermal Free Energies -949.545702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -7.8974 0.0020 7.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3064 -125.4525 -107.8358 -0.0020 -6.4458 0.0032

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