GENERAL INFO

Title: 000078737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 1
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: -584.179039139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4309 -0.5155 -2.4539 3.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7868 -85.8532 -92.0043 -1.4409 -10.2637 -0.3377

JOB |

Energies

Energy Value Units
SCF Done: -584.179031062 Eh
Zero-point correction 0.344901 Eh
Thermal correction to Energy 0.360087 Eh
Thermal correction to Enthalpy 0.361031 Eh
Thermal correction to Gibbs Free Energy 0.302954 Eh
Sum of electronic and zero-point Energies -583.834130 Eh
Sum of electronic and thermal Energies -583.818944 Eh
Sum of electronic and thermal Enthalpies -583.818000 Eh
Sum of electronic and thermal Free Energies -583.876077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4268 -0.4914 2.4627 3.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9451 -85.7771 -92.1802 1.2000 -10.4472 0.1452

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