GENERAL INFO

Title: 000067122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41513
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: -1179.32883359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.2417 0.0011 7.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2117 -137.4867 -155.0861 0.0000 -1.4462 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1179.32882883 Eh
Zero-point correction 0.291167 Eh
Thermal correction to Energy 0.313269 Eh
Thermal correction to Enthalpy 0.314213 Eh
Thermal correction to Gibbs Free Energy 0.234683 Eh
Sum of electronic and zero-point Energies -1179.037662 Eh
Sum of electronic and thermal Energies -1179.015560 Eh
Sum of electronic and thermal Enthalpies -1179.014615 Eh
Sum of electronic and thermal Free Energies -1179.094145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.2417 0.0000 7.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2555 -137.7720 -155.0420 0.0000 -1.7208 -0.0002

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