GENERAL INFO

Title: 000150986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -962.820727169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3067 1.4237 1.4625 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9608 -137.8103 -127.8577 -21.7348 0.2847 5.4859

JOB |

Energies

Energy Value Units
SCF Done: -962.820718706 Eh
Zero-point correction 0.387605 Eh
Thermal correction to Energy 0.407649 Eh
Thermal correction to Enthalpy 0.408593 Eh
Thermal correction to Gibbs Free Energy 0.340240 Eh
Sum of electronic and zero-point Energies -962.433114 Eh
Sum of electronic and thermal Energies -962.413070 Eh
Sum of electronic and thermal Enthalpies -962.412126 Eh
Sum of electronic and thermal Free Energies -962.480479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2879 -1.5096 1.4176 3.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6615 -138.1162 -128.2502 -22.4491 -0.7860 -5.7241

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