GENERAL INFO

Title: 000177319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -967.594361272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6933 -2.8082 1.0806 3.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1019 -131.6144 -134.5389 -4.5626 -7.7893 -0.9713

JOB |

Energies

Energy Value Units
SCF Done: -967.594371213 Eh
Zero-point correction 0.479310 Eh
Thermal correction to Energy 0.500458 Eh
Thermal correction to Enthalpy 0.501403 Eh
Thermal correction to Gibbs Free Energy 0.433125 Eh
Sum of electronic and zero-point Energies -967.115062 Eh
Sum of electronic and thermal Energies -967.093913 Eh
Sum of electronic and thermal Enthalpies -967.092969 Eh
Sum of electronic and thermal Free Energies -967.161246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6971 -2.7928 -1.1174 3.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3042 -131.6946 -134.3796 4.5737 -7.5466 0.8892

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