GENERAL INFO

Title: 000014899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.333454163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0532 1.5131 -0.4213 1.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6140 -97.7148 -94.4320 11.3538 -1.9071 0.6117

JOB |

Energies

Energy Value Units
SCF Done: -659.333463168 Eh
Zero-point correction 0.343226 Eh
Thermal correction to Energy 0.362468 Eh
Thermal correction to Enthalpy 0.363412 Eh
Thermal correction to Gibbs Free Energy 0.292318 Eh
Sum of electronic and zero-point Energies -658.990237 Eh
Sum of electronic and thermal Energies -658.970995 Eh
Sum of electronic and thermal Enthalpies -658.970051 Eh
Sum of electronic and thermal Free Energies -659.041145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0558 1.5072 -0.4355 1.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0673 -97.6322 -94.4621 11.6436 -2.0345 0.6921

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