GENERAL INFO

Title: 000230452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.150485029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6483 1.4705 1.4623 2.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0860 -83.8724 -95.5880 0.9852 2.1253 1.8953

JOB |

Energies

Energy Value Units
SCF Done: -731.150461068 Eh
Zero-point correction 0.298404 Eh
Thermal correction to Energy 0.315325 Eh
Thermal correction to Enthalpy 0.316269 Eh
Thermal correction to Gibbs Free Energy 0.253016 Eh
Sum of electronic and zero-point Energies -730.852057 Eh
Sum of electronic and thermal Energies -730.835136 Eh
Sum of electronic and thermal Enthalpies -730.834192 Eh
Sum of electronic and thermal Free Energies -730.897445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5600 1.5844 1.3762 2.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0969 -83.8768 -95.6610 1.1465 2.5823 1.1745

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