GENERAL INFO

Title: 000167955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -965.199524726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7864 0.3538 0.1439 2.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4974 -128.4288 -131.1623 -26.3224 12.3253 0.1467

JOB |

Energies

Energy Value Units
SCF Done: -965.199524725 Eh
Zero-point correction 0.433036 Eh
Thermal correction to Energy 0.454061 Eh
Thermal correction to Enthalpy 0.455006 Eh
Thermal correction to Gibbs Free Energy 0.385743 Eh
Sum of electronic and zero-point Energies -964.766489 Eh
Sum of electronic and thermal Energies -964.745463 Eh
Sum of electronic and thermal Enthalpies -964.744519 Eh
Sum of electronic and thermal Free Energies -964.813781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7889 -0.3283 0.1527 2.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2467 -128.9309 -131.2430 -26.4413 -12.4225 -0.3351

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