GENERAL INFO

Title: 000272830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O2
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: -813.931265150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.5106 0.0020 1.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9556 -116.8639 -112.1748 -0.0385 -6.2777 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -813.931268076 Eh
Zero-point correction 0.416197 Eh
Thermal correction to Energy 0.436099 Eh
Thermal correction to Enthalpy 0.437043 Eh
Thermal correction to Gibbs Free Energy 0.368740 Eh
Sum of electronic and zero-point Energies -813.515071 Eh
Sum of electronic and thermal Energies -813.495169 Eh
Sum of electronic and thermal Enthalpies -813.494225 Eh
Sum of electronic and thermal Free Energies -813.562528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.5107 -0.0002 1.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7552 -116.8447 -112.3748 -0.0043 7.2759 -0.0005

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