GENERAL INFO

Title: 000125793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65801
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: -838.346213286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2260 0.9502 -0.4253 10.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4233 -97.6649 -98.5313 13.3226 -12.5406 -3.8977

JOB |

Energies

Energy Value Units
SCF Done: -838.346206284 Eh
Zero-point correction 0.194824 Eh
Thermal correction to Energy 0.210694 Eh
Thermal correction to Enthalpy 0.211639 Eh
Thermal correction to Gibbs Free Energy 0.149000 Eh
Sum of electronic and zero-point Energies -838.151382 Eh
Sum of electronic and thermal Energies -838.135512 Eh
Sum of electronic and thermal Enthalpies -838.134568 Eh
Sum of electronic and thermal Free Energies -838.197206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1616 1.5481 0.0331 10.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1149 -95.8968 -102.0447 -16.1679 0.1814 -0.2749

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