GENERAL INFO

Title: 000071068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1178.28853846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 -0.0009 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2542 -120.7851 -152.6607 -10.8901 0.0036 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1178.28853955 Eh
Zero-point correction 0.273247 Eh
Thermal correction to Energy 0.293472 Eh
Thermal correction to Enthalpy 0.294416 Eh
Thermal correction to Gibbs Free Energy 0.222438 Eh
Sum of electronic and zero-point Energies -1178.015293 Eh
Sum of electronic and thermal Energies -1177.995068 Eh
Sum of electronic and thermal Enthalpies -1177.994123 Eh
Sum of electronic and thermal Free Energies -1178.066102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 0.0009 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6422 -120.3976 -152.6610 10.5122 -0.0036 0.0002

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