GENERAL INFO

Title: 000133116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68529
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: -962.820021336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3477 4.2163 0.6090 4.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7334 -143.6429 -126.7698 -23.2052 10.7480 1.5978

JOB |

Energies

Energy Value Units
SCF Done: -962.820022341 Eh
Zero-point correction 0.387390 Eh
Thermal correction to Energy 0.407507 Eh
Thermal correction to Enthalpy 0.408451 Eh
Thermal correction to Gibbs Free Energy 0.339505 Eh
Sum of electronic and zero-point Energies -962.432632 Eh
Sum of electronic and thermal Energies -962.412515 Eh
Sum of electronic and thermal Enthalpies -962.411571 Eh
Sum of electronic and thermal Free Energies -962.480518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4097 -4.1751 0.6508 4.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6807 -144.8060 -126.9915 -23.3609 -10.9304 -1.8736

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