GENERAL INFO

Title: 000147338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 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: -1124.09743405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2384 3.6760 2.1641 4.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7069 -129.6891 -152.4388 14.4795 -4.7186 -8.1697

JOB |

Energies

Energy Value Units
SCF Done: -1124.09738989 Eh
Zero-point correction 0.281091 Eh
Thermal correction to Energy 0.299865 Eh
Thermal correction to Enthalpy 0.300810 Eh
Thermal correction to Gibbs Free Energy 0.234908 Eh
Sum of electronic and zero-point Energies -1123.816299 Eh
Sum of electronic and thermal Energies -1123.797525 Eh
Sum of electronic and thermal Enthalpies -1123.796580 Eh
Sum of electronic and thermal Free Energies -1123.862482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1126 3.7108 -2.2303 4.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0168 -129.4121 -152.5496 -14.1052 -5.0078 7.6284

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