GENERAL INFO

Title: 000019223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.010361670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2615 -1.4823 -1.1218 3.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4693 -78.1597 -82.3745 -4.2638 7.2597 -2.4796

JOB |

Energies

Energy Value Units
SCF Done: -582.010356532 Eh
Zero-point correction 0.308306 Eh
Thermal correction to Energy 0.325517 Eh
Thermal correction to Enthalpy 0.326461 Eh
Thermal correction to Gibbs Free Energy 0.262271 Eh
Sum of electronic and zero-point Energies -581.702051 Eh
Sum of electronic and thermal Energies -581.684840 Eh
Sum of electronic and thermal Enthalpies -581.683896 Eh
Sum of electronic and thermal Free Energies -581.748085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2534 -1.5381 -1.0689 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7434 -78.3480 -82.4696 -4.7687 7.5544 -2.4087

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