GENERAL INFO

Title: 000170581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1
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: -505.647639665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8689 1.0456 0.8777 1.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9139 -74.6349 -78.5961 -2.5673 -2.4252 -1.2103

JOB |

Energies

Energy Value Units
SCF Done: -505.647669171 Eh
Zero-point correction 0.281875 Eh
Thermal correction to Energy 0.297991 Eh
Thermal correction to Enthalpy 0.298936 Eh
Thermal correction to Gibbs Free Energy 0.235773 Eh
Sum of electronic and zero-point Energies -505.365795 Eh
Sum of electronic and thermal Energies -505.349678 Eh
Sum of electronic and thermal Enthalpies -505.348734 Eh
Sum of electronic and thermal Free Energies -505.411896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9095 1.0333 0.8509 1.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8136 -74.9799 -78.3945 -1.8614 -2.5727 -1.4529

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