GENERAL INFO

Title: 000156660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95446
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: -618.915269101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1190 0.9227 -1.4087 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7971 -85.0437 -88.5172 -4.4158 5.7177 1.7886

JOB |

Energies

Energy Value Units
SCF Done: -618.915277245 Eh
Zero-point correction 0.296119 Eh
Thermal correction to Energy 0.311027 Eh
Thermal correction to Enthalpy 0.311971 Eh
Thermal correction to Gibbs Free Energy 0.254743 Eh
Sum of electronic and zero-point Energies -618.619158 Eh
Sum of electronic and thermal Energies -618.604250 Eh
Sum of electronic and thermal Enthalpies -618.603306 Eh
Sum of electronic and thermal Free Energies -618.660535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9599 1.0854 1.4093 2.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4359 -86.2586 -88.7108 4.0000 5.3638 -2.6610

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