GENERAL INFO

Title: 000006482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.975267851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3815 0.4068 -1.5965 2.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4475 -115.3043 -120.1063 -0.2587 8.5753 0.9226

JOB |

Energies

Energy Value Units
SCF Done: -813.975276369 Eh
Zero-point correction 0.415333 Eh
Thermal correction to Energy 0.434870 Eh
Thermal correction to Enthalpy 0.435815 Eh
Thermal correction to Gibbs Free Energy 0.370002 Eh
Sum of electronic and zero-point Energies -813.559943 Eh
Sum of electronic and thermal Energies -813.540406 Eh
Sum of electronic and thermal Enthalpies -813.539462 Eh
Sum of electronic and thermal Free Energies -813.605274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3673 -0.3645 -1.6186 2.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1739 -115.2719 -120.3374 -0.0728 -8.5275 -0.7077

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