GENERAL INFO

Title: 000078143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 14 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: -1484.01333099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6857 -196.7234 -198.6143 -43.2680 -0.0048 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1484.01333056 Eh
Zero-point correction 0.346886 Eh
Thermal correction to Energy 0.370611 Eh
Thermal correction to Enthalpy 0.371555 Eh
Thermal correction to Gibbs Free Energy 0.293902 Eh
Sum of electronic and zero-point Energies -1483.666445 Eh
Sum of electronic and thermal Energies -1483.642719 Eh
Sum of electronic and thermal Enthalpies -1483.641775 Eh
Sum of electronic and thermal Free Energies -1483.719428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7204 -196.6886 -198.6143 -43.2769 -0.0048 0.0103

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