GENERAL INFO

Title: 000208749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121873
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: -1179.32536148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4884 -0.0415 0.9742 7.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8296 -136.2880 -140.2891 0.9440 -3.2602 1.1540

JOB |

Energies

Energy Value Units
SCF Done: -1179.32532003 Eh
Zero-point correction 0.293074 Eh
Thermal correction to Energy 0.314297 Eh
Thermal correction to Enthalpy 0.315241 Eh
Thermal correction to Gibbs Free Energy 0.240810 Eh
Sum of electronic and zero-point Energies -1179.032246 Eh
Sum of electronic and thermal Energies -1179.011023 Eh
Sum of electronic and thermal Enthalpies -1179.010079 Eh
Sum of electronic and thermal Free Energies -1179.084510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4224 0.7254 -1.1873 7.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4434 -136.4733 -140.2879 3.4693 1.9368 0.8258

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