GENERAL INFO

Title: 000165176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103944
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: -965.218351755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9088 -0.1663 0.8827 1.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3794 -120.8007 -133.2973 -7.2926 -14.0164 -2.1564

JOB |

Energies

Energy Value Units
SCF Done: -965.218360398 Eh
Zero-point correction 0.433817 Eh
Thermal correction to Energy 0.454523 Eh
Thermal correction to Enthalpy 0.455467 Eh
Thermal correction to Gibbs Free Energy 0.386843 Eh
Sum of electronic and zero-point Energies -964.784543 Eh
Sum of electronic and thermal Energies -964.763838 Eh
Sum of electronic and thermal Enthalpies -964.762893 Eh
Sum of electronic and thermal Free Energies -964.831518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9098 0.1503 0.8845 1.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3166 -121.0164 -133.3373 -8.3014 14.1120 2.4085

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