GENERAL INFO

Title: 000236666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O2
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: -890.058295696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2290 -0.6901 0.3066 3.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4580 -119.1652 -126.3016 2.7467 9.3543 1.8809

JOB |

Energies

Energy Value Units
SCF Done: -890.058248428 Eh
Zero-point correction 0.429317 Eh
Thermal correction to Energy 0.449048 Eh
Thermal correction to Enthalpy 0.449992 Eh
Thermal correction to Gibbs Free Energy 0.383289 Eh
Sum of electronic and zero-point Energies -889.628931 Eh
Sum of electronic and thermal Energies -889.609201 Eh
Sum of electronic and thermal Enthalpies -889.608256 Eh
Sum of electronic and thermal Free Energies -889.674959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2374 -0.6481 0.3096 3.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9832 -119.2260 -126.3323 3.5132 9.4790 1.7491

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