GENERAL INFO

Title: 000015596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11354
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: -659.358655990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9761 1.1333 -1.6231 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1752 -88.9906 -97.9213 4.9065 -4.3399 5.8810

JOB |

Energies

Energy Value Units
SCF Done: -659.358691720 Eh
Zero-point correction 0.349696 Eh
Thermal correction to Energy 0.365965 Eh
Thermal correction to Enthalpy 0.366909 Eh
Thermal correction to Gibbs Free Energy 0.305803 Eh
Sum of electronic and zero-point Energies -659.008996 Eh
Sum of electronic and thermal Energies -658.992727 Eh
Sum of electronic and thermal Enthalpies -658.991783 Eh
Sum of electronic and thermal Free Energies -659.052889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8995 1.1576 -1.6501 2.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6173 -89.4060 -98.2085 5.1858 -4.1393 6.0397

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