GENERAL INFO

Title: 000279955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O4
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: -1255.48602605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9650 -2.2082 2.5063 5.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7140 -149.2782 -160.8428 18.6546 0.8377 0.8575

JOB |

Energies

Energy Value Units
SCF Done: -1255.48600713 Eh
Zero-point correction 0.306655 Eh
Thermal correction to Energy 0.328798 Eh
Thermal correction to Enthalpy 0.329743 Eh
Thermal correction to Gibbs Free Energy 0.253425 Eh
Sum of electronic and zero-point Energies -1255.179352 Eh
Sum of electronic and thermal Energies -1255.157209 Eh
Sum of electronic and thermal Enthalpies -1255.156265 Eh
Sum of electronic and thermal Free Energies -1255.232582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3290 -2.4804 1.4082 5.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0539 -159.4810 -159.4520 20.0192 13.3767 1.4469

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