GENERAL INFO

Title: 000286316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O7
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: -1029.09586148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7865 0.7807 0.5404 1.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6110 -116.1333 -123.4771 -10.6026 -7.3370 -1.0305

JOB |

Energies

Energy Value Units
SCF Done: -1029.09587428 Eh
Zero-point correction 0.249189 Eh
Thermal correction to Energy 0.271206 Eh
Thermal correction to Enthalpy 0.272150 Eh
Thermal correction to Gibbs Free Energy 0.194979 Eh
Sum of electronic and zero-point Energies -1028.846685 Eh
Sum of electronic and thermal Energies -1028.824668 Eh
Sum of electronic and thermal Enthalpies -1028.823724 Eh
Sum of electronic and thermal Free Energies -1028.900896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8509 0.8220 -0.3480 1.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5295 -116.2103 -120.4059 11.2966 -12.8915 -0.0133

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