GENERAL INFO

Title: 000124976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 3
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: -772.540580288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6469 0.8304 -2.7431 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2582 -102.8096 -107.7512 0.2736 6.7758 -1.1786

JOB |

Energies

Energy Value Units
SCF Done: -772.540477642 Eh
Zero-point correction 0.353696 Eh
Thermal correction to Energy 0.373466 Eh
Thermal correction to Enthalpy 0.374411 Eh
Thermal correction to Gibbs Free Energy 0.304702 Eh
Sum of electronic and zero-point Energies -772.186781 Eh
Sum of electronic and thermal Energies -772.167011 Eh
Sum of electronic and thermal Enthalpies -772.166067 Eh
Sum of electronic and thermal Free Energies -772.235776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5593 1.4752 2.5477 3.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3983 -102.5539 -108.5857 1.0147 6.9107 -0.2314

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