GENERAL INFO

Title: 000250322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O4
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: -1179.42096263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8697 -3.1851 -6.9258 7.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9655 -148.3776 -145.9758 -16.7927 1.1930 1.6807

JOB |

Energies

Energy Value Units
SCF Done: -1179.42100062 Eh
Zero-point correction 0.290603 Eh
Thermal correction to Energy 0.313013 Eh
Thermal correction to Enthalpy 0.313958 Eh
Thermal correction to Gibbs Free Energy 0.236819 Eh
Sum of electronic and zero-point Energies -1179.130398 Eh
Sum of electronic and thermal Energies -1179.107987 Eh
Sum of electronic and thermal Enthalpies -1179.107043 Eh
Sum of electronic and thermal Free Energies -1179.184182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4933 7.3618 2.2771 7.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6003 -143.2679 -150.2614 -2.9125 -17.7499 -0.0921

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