GENERAL INFO

Title: 000008830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -770.411822022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0115 1.4619 1.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0664 -106.8638 -98.3726 -1.3887 -0.0089 0.0857

JOB |

Energies

Energy Value Units
SCF Done: -770.411823112 Eh
Zero-point correction 0.324318 Eh
Thermal correction to Energy 0.344643 Eh
Thermal correction to Enthalpy 0.345587 Eh
Thermal correction to Gibbs Free Energy 0.270141 Eh
Sum of electronic and zero-point Energies -770.087505 Eh
Sum of electronic and thermal Energies -770.067180 Eh
Sum of electronic and thermal Enthalpies -770.066236 Eh
Sum of electronic and thermal Free Energies -770.141682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0054 1.4619 1.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0511 -106.8799 -98.0788 -1.1628 -0.0067 -0.0147

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