GENERAL INFO

Title: 000251296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.781756693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3283 -3.1393 1.6366 3.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5577 -97.2620 -92.4986 -13.2106 13.3007 -0.5934

JOB |

Energies

Energy Value Units
SCF Done: -766.781731171 Eh
Zero-point correction 0.260026 Eh
Thermal correction to Energy 0.276702 Eh
Thermal correction to Enthalpy 0.277646 Eh
Thermal correction to Gibbs Free Energy 0.210349 Eh
Sum of electronic and zero-point Energies -766.521705 Eh
Sum of electronic and thermal Energies -766.505030 Eh
Sum of electronic and thermal Enthalpies -766.504085 Eh
Sum of electronic and thermal Free Energies -766.571382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4182 -3.5026 0.1377 3.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5831 -94.6597 -93.7910 -16.3501 6.4401 -2.0918

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