GENERAL INFO

Title: 000229956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N2O3
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: -1103.01366839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3663 2.7642 -0.2642 7.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3691 -140.7488 -143.4579 12.2173 7.4419 4.0468

JOB |

Energies

Energy Value Units
SCF Done: -1103.01366572 Eh
Zero-point correction 0.267821 Eh
Thermal correction to Energy 0.287168 Eh
Thermal correction to Enthalpy 0.288112 Eh
Thermal correction to Gibbs Free Energy 0.217623 Eh
Sum of electronic and zero-point Energies -1102.745844 Eh
Sum of electronic and thermal Energies -1102.726498 Eh
Sum of electronic and thermal Enthalpies -1102.725554 Eh
Sum of electronic and thermal Free Energies -1102.796042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3821 -2.3515 1.3946 7.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4229 -137.9737 -146.3835 -14.5239 -1.0771 1.6505

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