GENERAL INFO

Title: 000041823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 1
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: -812.533716470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0560 -0.9559 1.4036 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5864 -117.6237 -112.8828 1.5154 -5.5968 -4.0185

JOB |

Energies

Energy Value Units
SCF Done: -812.533685849 Eh
Zero-point correction 0.374743 Eh
Thermal correction to Energy 0.394816 Eh
Thermal correction to Enthalpy 0.395760 Eh
Thermal correction to Gibbs Free Energy 0.324763 Eh
Sum of electronic and zero-point Energies -812.158943 Eh
Sum of electronic and thermal Energies -812.138870 Eh
Sum of electronic and thermal Enthalpies -812.137926 Eh
Sum of electronic and thermal Free Energies -812.208922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0724 -0.9938 -1.3761 1.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5297 -117.4958 -113.1307 -1.5914 -5.5910 4.0174

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