GENERAL INFO

Title: 000080745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50483
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: -1179.52906149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5105 -0.1767 0.1780 0.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8331 -162.8070 -152.8168 5.0408 -0.6934 3.5890

JOB |

Energies

Energy Value Units
SCF Done: -1179.52904388 Eh
Zero-point correction 0.296270 Eh
Thermal correction to Energy 0.315870 Eh
Thermal correction to Enthalpy 0.316814 Eh
Thermal correction to Gibbs Free Energy 0.248490 Eh
Sum of electronic and zero-point Energies -1179.232774 Eh
Sum of electronic and thermal Energies -1179.213174 Eh
Sum of electronic and thermal Enthalpies -1179.212230 Eh
Sum of electronic and thermal Free Energies -1179.280554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5072 -0.1747 0.1888 0.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0107 -162.3555 -153.1326 5.7399 -1.2875 3.9558

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