GENERAL INFO

Title: 000169558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102791
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: -967.601097923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5896 0.5221 1.1525 1.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4806 -139.6806 -139.6103 5.0128 13.3312 1.4437

JOB |

Energies

Energy Value Units
SCF Done: -967.601139226 Eh
Zero-point correction 0.479130 Eh
Thermal correction to Energy 0.501000 Eh
Thermal correction to Enthalpy 0.501944 Eh
Thermal correction to Gibbs Free Energy 0.431177 Eh
Sum of electronic and zero-point Energies -967.122009 Eh
Sum of electronic and thermal Energies -967.100140 Eh
Sum of electronic and thermal Enthalpies -967.099195 Eh
Sum of electronic and thermal Free Energies -967.169962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5894 0.4648 1.1769 1.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5040 -139.8121 -139.4565 4.3741 13.5728 1.4501

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