GENERAL INFO

Title: 000118179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -543.691663165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 2.5707 -1.6091 3.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9057 -94.3800 -78.8861 -7.7370 2.8318 5.6640

JOB |

Energies

Energy Value Units
SCF Done: -543.691608648 Eh
Zero-point correction 0.285752 Eh
Thermal correction to Energy 0.302450 Eh
Thermal correction to Enthalpy 0.303394 Eh
Thermal correction to Gibbs Free Energy 0.239239 Eh
Sum of electronic and zero-point Energies -543.405857 Eh
Sum of electronic and thermal Energies -543.389158 Eh
Sum of electronic and thermal Enthalpies -543.388214 Eh
Sum of electronic and thermal Free Energies -543.452370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3883 -2.7686 1.2098 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4386 -95.1684 -77.5451 8.6133 -1.7573 2.9755

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