GENERAL INFO

Title: 000087868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -808.448468107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7268 -0.1742 0.0032 1.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2522 -115.5570 -102.3494 -0.6860 -0.0221 -0.0857

JOB |

Energies

Energy Value Units
SCF Done: -808.448468058 Eh
Zero-point correction 0.329607 Eh
Thermal correction to Energy 0.350369 Eh
Thermal correction to Enthalpy 0.351313 Eh
Thermal correction to Gibbs Free Energy 0.275547 Eh
Sum of electronic and zero-point Energies -808.118861 Eh
Sum of electronic and thermal Energies -808.098099 Eh
Sum of electronic and thermal Enthalpies -808.097155 Eh
Sum of electronic and thermal Free Energies -808.172921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7267 -0.1751 0.0002 1.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9952 -115.5599 -102.3489 -0.7203 -0.0041 0.0019

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