GENERAL INFO

Title: 000083683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 5
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: -1254.61679642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6453 0.1026 -1.5540 1.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0260 -152.5829 -151.8147 -10.0177 -13.6988 -1.5055

JOB |

Energies

Energy Value Units
SCF Done: -1254.61678741 Eh
Zero-point correction 0.298346 Eh
Thermal correction to Energy 0.319862 Eh
Thermal correction to Enthalpy 0.320806 Eh
Thermal correction to Gibbs Free Energy 0.248184 Eh
Sum of electronic and zero-point Energies -1254.318442 Eh
Sum of electronic and thermal Energies -1254.296926 Eh
Sum of electronic and thermal Enthalpies -1254.295981 Eh
Sum of electronic and thermal Free Energies -1254.368604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6505 -0.0969 1.5523 1.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1728 -152.3734 -151.9029 10.5746 13.5629 -1.3831

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