GENERAL INFO

Title: 000110787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88851
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: -584.200349774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6775 2.8002 1.1337 3.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9913 -92.8209 -88.1475 11.2131 3.6501 -0.4892

JOB |

Energies

Energy Value Units
SCF Done: -584.200353377 Eh
Zero-point correction 0.341003 Eh
Thermal correction to Energy 0.357589 Eh
Thermal correction to Enthalpy 0.358534 Eh
Thermal correction to Gibbs Free Energy 0.296985 Eh
Sum of electronic and zero-point Energies -583.859350 Eh
Sum of electronic and thermal Energies -583.842764 Eh
Sum of electronic and thermal Enthalpies -583.841820 Eh
Sum of electronic and thermal Free Energies -583.903369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6772 -2.7738 -1.1965 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0835 -92.2392 -88.5814 -11.1746 -3.9538 -1.0228

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