GENERAL INFO

Title: 000205979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O4
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: -763.231814350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5649 -1.9781 -1.5026 7.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5077 -86.2182 -91.1344 -6.0466 1.3253 -5.7909

JOB |

Energies

Energy Value Units
SCF Done: -763.231802455 Eh
Zero-point correction 0.193158 Eh
Thermal correction to Energy 0.207183 Eh
Thermal correction to Enthalpy 0.208127 Eh
Thermal correction to Gibbs Free Energy 0.148401 Eh
Sum of electronic and zero-point Energies -763.038644 Eh
Sum of electronic and thermal Energies -763.024620 Eh
Sum of electronic and thermal Enthalpies -763.023675 Eh
Sum of electronic and thermal Free Energies -763.083402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5192 1.9475 -1.7266 7.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9575 -84.6976 -92.4389 -4.6097 -0.5303 5.0695

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