GENERAL INFO

Title: 000228921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O2
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: -816.317872775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8528 -2.6318 -0.3799 2.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7956 -116.2451 -118.9988 6.9891 5.6875 0.6140

JOB |

Energies

Energy Value Units
SCF Done: -816.317785508 Eh
Zero-point correction 0.456101 Eh
Thermal correction to Energy 0.479196 Eh
Thermal correction to Enthalpy 0.480140 Eh
Thermal correction to Gibbs Free Energy 0.400732 Eh
Sum of electronic and zero-point Energies -815.861684 Eh
Sum of electronic and thermal Energies -815.838590 Eh
Sum of electronic and thermal Enthalpies -815.837645 Eh
Sum of electronic and thermal Free Energies -815.917054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1798 -2.1968 1.2561 2.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9397 -115.8692 -119.3958 8.4591 -2.2894 1.5061

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