GENERAL INFO

Title: 000090623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 O 2
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: -893.640486424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0419 -0.4573 1.3473 1.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2173 -126.7329 -134.0490 -3.5816 5.8027 0.5233

JOB |

Energies

Energy Value Units
SCF Done: -893.640464105 Eh
Zero-point correction 0.489987 Eh
Thermal correction to Energy 0.515030 Eh
Thermal correction to Enthalpy 0.515974 Eh
Thermal correction to Gibbs Free Energy 0.429740 Eh
Sum of electronic and zero-point Energies -893.150477 Eh
Sum of electronic and thermal Energies -893.125434 Eh
Sum of electronic and thermal Enthalpies -893.124490 Eh
Sum of electronic and thermal Free Energies -893.210724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0424 0.4363 -1.3537 1.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4502 -126.7749 -134.0639 3.4183 -5.6833 0.4930

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