GENERAL INFO

Title: 000174862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -892.464546305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8949 1.4749 0.0289 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1618 -125.6611 -134.3251 4.0334 -3.4963 1.9534

JOB |

Energies

Energy Value Units
SCF Done: -892.464412146 Eh
Zero-point correction 0.467297 Eh
Thermal correction to Energy 0.490990 Eh
Thermal correction to Enthalpy 0.491934 Eh
Thermal correction to Gibbs Free Energy 0.410783 Eh
Sum of electronic and zero-point Energies -891.997115 Eh
Sum of electronic and thermal Energies -891.973422 Eh
Sum of electronic and thermal Enthalpies -891.972478 Eh
Sum of electronic and thermal Free Energies -892.053629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8901 1.4498 0.2877 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6848 -126.6835 -133.3814 5.0858 -2.6325 3.3320

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