GENERAL INFO

Title: 000166956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -930.722635184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 0.9534 -0.4230 2.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2290 -137.0449 -130.1353 10.6311 4.2870 -1.4074

JOB |

Energies

Energy Value Units
SCF Done: -930.722609132 Eh
Zero-point correction 0.488315 Eh
Thermal correction to Energy 0.514675 Eh
Thermal correction to Enthalpy 0.515619 Eh
Thermal correction to Gibbs Free Energy 0.426537 Eh
Sum of electronic and zero-point Energies -930.234294 Eh
Sum of electronic and thermal Energies -930.207935 Eh
Sum of electronic and thermal Enthalpies -930.206990 Eh
Sum of electronic and thermal Free Energies -930.296072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0953 0.8829 -0.4285 2.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9287 -137.8269 -130.0225 11.2100 3.7952 -1.1780

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