GENERAL INFO

Title: 000125936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65736
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: -967.560565795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0504 -2.4900 1.0315 2.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3973 -143.5978 -137.2942 -2.0165 -4.9801 2.0148

JOB |

Energies

Energy Value Units
SCF Done: -967.560426525 Eh
Zero-point correction 0.468594 Eh
Thermal correction to Energy 0.494928 Eh
Thermal correction to Enthalpy 0.495872 Eh
Thermal correction to Gibbs Free Energy 0.408753 Eh
Sum of electronic and zero-point Energies -967.091833 Eh
Sum of electronic and thermal Energies -967.065498 Eh
Sum of electronic and thermal Enthalpies -967.064554 Eh
Sum of electronic and thermal Free Energies -967.151673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2371 2.5566 -0.8196 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3542 -144.0977 -136.9358 -0.9681 5.3149 0.8148

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