GENERAL INFO

Title: 000066947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 3
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: -697.593181922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4937 0.0003 1.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6823 -96.5283 -94.3063 0.0022 -0.0133 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -697.593181919 Eh
Zero-point correction 0.361467 Eh
Thermal correction to Energy 0.382348 Eh
Thermal correction to Enthalpy 0.383293 Eh
Thermal correction to Gibbs Free Energy 0.309636 Eh
Sum of electronic and zero-point Energies -697.231715 Eh
Sum of electronic and thermal Energies -697.210834 Eh
Sum of electronic and thermal Enthalpies -697.209889 Eh
Sum of electronic and thermal Free Energies -697.283546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4937 0.0000 1.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6822 -96.6872 -94.3063 -0.0003 -0.0083 -0.0002

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