GENERAL INFO

Title: 000033731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21856
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: -967.553577481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5254 -0.1545 0.2166 0.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6845 -125.9004 -137.8397 3.4722 -4.1107 6.0759

JOB |

Energies

Energy Value Units
SCF Done: -967.553519237 Eh
Zero-point correction 0.473403 Eh
Thermal correction to Energy 0.498916 Eh
Thermal correction to Enthalpy 0.499860 Eh
Thermal correction to Gibbs Free Energy 0.414808 Eh
Sum of electronic and zero-point Energies -967.080116 Eh
Sum of electronic and thermal Energies -967.054603 Eh
Sum of electronic and thermal Enthalpies -967.053659 Eh
Sum of electronic and thermal Free Energies -967.138711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1411 0.4746 0.3192 0.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0203 -125.4357 -136.0304 -4.3413 7.3303 1.4422

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