GENERAL INFO

Title: 000086387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1176.92983099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3104 7.9619 -0.0889 9.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1985 -143.6537 -154.0005 1.1269 2.1188 -0.6772

JOB |

Energies

Energy Value Units
SCF Done: -1176.92980637 Eh
Zero-point correction 0.252333 Eh
Thermal correction to Energy 0.270082 Eh
Thermal correction to Enthalpy 0.271026 Eh
Thermal correction to Gibbs Free Energy 0.206671 Eh
Sum of electronic and zero-point Energies -1176.677473 Eh
Sum of electronic and thermal Energies -1176.659725 Eh
Sum of electronic and thermal Enthalpies -1176.658780 Eh
Sum of electronic and thermal Free Energies -1176.723135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2471 -7.9959 -0.0864 9.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9188 -142.6018 -154.0001 0.7189 -2.1343 0.7301

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