GENERAL INFO

Title: 000256732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.637642771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0516 -1.3166 1.4195 3.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0088 -111.5066 -119.2205 21.8284 -8.6545 -2.9281

JOB |

Energies

Energy Value Units
SCF Done: -916.637620993 Eh
Zero-point correction 0.237863 Eh
Thermal correction to Energy 0.254814 Eh
Thermal correction to Enthalpy 0.255759 Eh
Thermal correction to Gibbs Free Energy 0.191593 Eh
Sum of electronic and zero-point Energies -916.399758 Eh
Sum of electronic and thermal Energies -916.382807 Eh
Sum of electronic and thermal Enthalpies -916.381862 Eh
Sum of electronic and thermal Free Energies -916.446028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0445 -1.7586 0.8371 3.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2454 -111.1159 -120.2259 22.8863 -2.0285 -0.4230

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