GENERAL INFO

Title: 000170796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102136
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: -967.603930087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4533 -0.6392 0.9576 1.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8915 -144.7835 -132.0083 -7.5625 17.6646 2.8779

JOB |

Energies

Energy Value Units
SCF Done: -967.603917413 Eh
Zero-point correction 0.479198 Eh
Thermal correction to Energy 0.501143 Eh
Thermal correction to Enthalpy 0.502087 Eh
Thermal correction to Gibbs Free Energy 0.431292 Eh
Sum of electronic and zero-point Energies -967.124720 Eh
Sum of electronic and thermal Energies -967.102774 Eh
Sum of electronic and thermal Enthalpies -967.101830 Eh
Sum of electronic and thermal Free Energies -967.172625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4543 -0.6299 0.9624 1.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8454 -144.6971 -132.1438 -7.5109 17.7405 2.8561

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