GENERAL INFO

Title: 000114528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.905446593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4227 -0.4295 1.5878 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5160 -82.9632 -86.9097 -4.1926 6.9086 1.5551

JOB |

Energies

Energy Value Units
SCF Done: -618.905462477 Eh
Zero-point correction 0.294053 Eh
Thermal correction to Energy 0.309705 Eh
Thermal correction to Enthalpy 0.310649 Eh
Thermal correction to Gibbs Free Energy 0.250230 Eh
Sum of electronic and zero-point Energies -618.611410 Eh
Sum of electronic and thermal Energies -618.595758 Eh
Sum of electronic and thermal Enthalpies -618.594813 Eh
Sum of electronic and thermal Free Energies -618.655232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1367 0.8362 1.6547 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9328 -80.9808 -87.5427 2.3241 5.7152 -4.4915

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