GENERAL INFO

Title: 000181792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -838.344273217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0257 -0.8886 1.1109 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9170 -97.5904 -95.8814 -1.9767 -3.0099 3.8803

JOB |

Energies

Energy Value Units
SCF Done: -838.344271937 Eh
Zero-point correction 0.194569 Eh
Thermal correction to Energy 0.210415 Eh
Thermal correction to Enthalpy 0.211359 Eh
Thermal correction to Gibbs Free Energy 0.148845 Eh
Sum of electronic and zero-point Energies -838.149703 Eh
Sum of electronic and thermal Energies -838.133857 Eh
Sum of electronic and thermal Enthalpies -838.132913 Eh
Sum of electronic and thermal Free Energies -838.195426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9509 -0.8265 1.2201 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0766 -96.9558 -95.6863 -1.6767 -3.6156 3.8102

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