GENERAL INFO

Title: 000054984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 10 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: -1253.07687805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3414 0.0002 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6926 -134.3047 -161.4214 -0.0005 -0.0166 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1253.07687805 Eh
Zero-point correction 0.264587 Eh
Thermal correction to Energy 0.282221 Eh
Thermal correction to Enthalpy 0.283165 Eh
Thermal correction to Gibbs Free Energy 0.219433 Eh
Sum of electronic and zero-point Energies -1252.812291 Eh
Sum of electronic and thermal Energies -1252.794657 Eh
Sum of electronic and thermal Enthalpies -1252.793713 Eh
Sum of electronic and thermal Free Energies -1252.857445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3414 0.0002 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6926 -133.9474 -161.4214 0.0002 -0.0166 0.0002

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