GENERAL INFO

Title: 000100992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38 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: -896.060638127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8601 0.4923 -0.9972 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0303 -134.3190 -133.8883 -8.0753 7.5625 0.7337

JOB |

Energies

Energy Value Units
SCF Done: -896.060466473 Eh
Zero-point correction 0.532533 Eh
Thermal correction to Energy 0.559405 Eh
Thermal correction to Enthalpy 0.560350 Eh
Thermal correction to Gibbs Free Energy 0.472926 Eh
Sum of electronic and zero-point Energies -895.527934 Eh
Sum of electronic and thermal Energies -895.501061 Eh
Sum of electronic and thermal Enthalpies -895.500117 Eh
Sum of electronic and thermal Free Energies -895.587541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8570 0.6297 0.9224 2.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7489 -135.5792 -133.3177 9.1317 7.0136 -0.9548

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