GENERAL INFO

Title: 000246360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151753
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: -1179.37558887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3037 -4.2314 2.5256 9.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9075 -145.6575 -143.4390 19.9004 -7.3071 4.7680

JOB |

Energies

Energy Value Units
SCF Done: -1179.37562613 Eh
Zero-point correction 0.294772 Eh
Thermal correction to Energy 0.315564 Eh
Thermal correction to Enthalpy 0.316509 Eh
Thermal correction to Gibbs Free Energy 0.243703 Eh
Sum of electronic and zero-point Energies -1179.080854 Eh
Sum of electronic and thermal Energies -1179.060062 Eh
Sum of electronic and thermal Enthalpies -1179.059118 Eh
Sum of electronic and thermal Free Energies -1179.131923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7127 3.5463 -2.1825 9.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5402 -142.1940 -142.8535 -17.8817 6.3661 3.7567

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