GENERAL INFO

Title: 000085826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -656.939152315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5910 -0.4127 -0.3970 0.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6542 -89.0154 -87.8577 1.5787 -3.9886 -2.2393

JOB |

Energies

Energy Value Units
SCF Done: -656.939158881 Eh
Zero-point correction 0.300648 Eh
Thermal correction to Energy 0.317498 Eh
Thermal correction to Enthalpy 0.318442 Eh
Thermal correction to Gibbs Free Energy 0.254108 Eh
Sum of electronic and zero-point Energies -656.638510 Eh
Sum of electronic and thermal Energies -656.621661 Eh
Sum of electronic and thermal Enthalpies -656.620717 Eh
Sum of electronic and thermal Free Energies -656.685051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5776 0.5383 0.2331 0.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2475 -90.1547 -87.3574 -0.5023 4.3318 -1.3363

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