GENERAL INFO

Title: 000140960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.813146948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9830 -0.3439 -0.0101 2.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6795 -82.9183 -90.5294 -4.1069 -0.1527 0.1064

JOB |

Energies

Energy Value Units
SCF Done: -581.813142002 Eh
Zero-point correction 0.295585 Eh
Thermal correction to Energy 0.311157 Eh
Thermal correction to Enthalpy 0.312101 Eh
Thermal correction to Gibbs Free Energy 0.253720 Eh
Sum of electronic and zero-point Energies -581.517557 Eh
Sum of electronic and thermal Energies -581.501985 Eh
Sum of electronic and thermal Enthalpies -581.501041 Eh
Sum of electronic and thermal Free Energies -581.559422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9859 -0.3261 -0.0067 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5432 -83.0401 -90.5314 3.9324 -0.0016 0.0211

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