GENERAL INFO

Title: 000232038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O4
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: -801.311571627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2876 0.3282 -1.3608 2.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0482 -81.5103 -106.7324 -1.2819 3.9040 4.7070

JOB |

Energies

Energy Value Units
SCF Done: -801.311580590 Eh
Zero-point correction 0.198427 Eh
Thermal correction to Energy 0.213108 Eh
Thermal correction to Enthalpy 0.214053 Eh
Thermal correction to Gibbs Free Energy 0.156020 Eh
Sum of electronic and zero-point Energies -801.113154 Eh
Sum of electronic and thermal Energies -801.098472 Eh
Sum of electronic and thermal Enthalpies -801.097528 Eh
Sum of electronic and thermal Free Energies -801.155560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3316 0.1831 -1.3129 2.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6856 -80.9596 -106.7860 -1.0044 4.4127 2.9241

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