GENERAL INFO

Title: 000061834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44691
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: -618.893516098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1801 5.4686 -1.1743 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2363 -93.3251 -86.3168 17.1669 -3.3999 1.5379

JOB |

Energies

Energy Value Units
SCF Done: -618.893519106 Eh
Zero-point correction 0.295102 Eh
Thermal correction to Energy 0.311087 Eh
Thermal correction to Enthalpy 0.312032 Eh
Thermal correction to Gibbs Free Energy 0.248860 Eh
Sum of electronic and zero-point Energies -618.598417 Eh
Sum of electronic and thermal Energies -618.582432 Eh
Sum of electronic and thermal Enthalpies -618.581487 Eh
Sum of electronic and thermal Free Energies -618.644659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2164 -5.4970 1.0260 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9174 -93.8624 -86.1878 -18.3112 3.1578 1.2453

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