GENERAL INFO

Title: 000147502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 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: -1179.31828861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8499 -1.5784 1.2467 2.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8268 -121.9638 -153.8152 7.1057 -4.5893 2.3100

JOB |

Energies

Energy Value Units
SCF Done: -1179.31826686 Eh
Zero-point correction 0.297489 Eh
Thermal correction to Energy 0.317052 Eh
Thermal correction to Enthalpy 0.317996 Eh
Thermal correction to Gibbs Free Energy 0.249467 Eh
Sum of electronic and zero-point Energies -1179.020778 Eh
Sum of electronic and thermal Energies -1179.001215 Eh
Sum of electronic and thermal Enthalpies -1179.000271 Eh
Sum of electronic and thermal Free Energies -1179.068800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 1.6115 -1.2811 2.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3817 -121.9770 -153.4403 -5.8354 3.5151 2.2304

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