GENERAL INFO

Title: 000110542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.092583249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5011 2.4296 -0.1470 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2807 -102.0851 -92.2088 -9.4831 0.6998 0.2137

JOB |

Energies

Energy Value Units
SCF Done: -658.092574418 Eh
Zero-point correction 0.320360 Eh
Thermal correction to Energy 0.338569 Eh
Thermal correction to Enthalpy 0.339514 Eh
Thermal correction to Gibbs Free Energy 0.271501 Eh
Sum of electronic and zero-point Energies -657.772215 Eh
Sum of electronic and thermal Energies -657.754005 Eh
Sum of electronic and thermal Enthalpies -657.753061 Eh
Sum of electronic and thermal Free Energies -657.821073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5561 2.3871 0.2398 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5616 -102.0699 -92.2470 10.1607 0.6744 -0.6104

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