GENERAL INFO

Title: 000012972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 4
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: -731.164570942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7115 -1.0543 1.4738 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6749 -87.2563 -95.0269 -1.3606 -1.2128 -1.3484

JOB |

Energies

Energy Value Units
SCF Done: -731.164567517 Eh
Zero-point correction 0.296809 Eh
Thermal correction to Energy 0.315119 Eh
Thermal correction to Enthalpy 0.316063 Eh
Thermal correction to Gibbs Free Energy 0.246848 Eh
Sum of electronic and zero-point Energies -730.867758 Eh
Sum of electronic and thermal Energies -730.849449 Eh
Sum of electronic and thermal Enthalpies -730.848505 Eh
Sum of electronic and thermal Free Energies -730.917719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7387 1.1309 -1.4018 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3352 -87.0582 -95.3752 1.0466 1.1539 -1.0665

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