GENERAL INFO

Title: 000066399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39582
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: -962.806889120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5221 1.2438 -0.7202 2.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2188 -132.4254 -131.5653 -7.8292 9.5161 1.4249

JOB |

Energies

Energy Value Units
SCF Done: -962.806890544 Eh
Zero-point correction 0.389846 Eh
Thermal correction to Energy 0.409101 Eh
Thermal correction to Enthalpy 0.410045 Eh
Thermal correction to Gibbs Free Energy 0.343330 Eh
Sum of electronic and zero-point Energies -962.417044 Eh
Sum of electronic and thermal Energies -962.397790 Eh
Sum of electronic and thermal Enthalpies -962.396846 Eh
Sum of electronic and thermal Free Energies -962.463561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5197 1.2323 -0.7446 2.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7036 -132.4176 -131.4223 -7.5865 9.6009 1.3909

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