GENERAL INFO

Title: 000013472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 2
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: -887.665368065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2199 -1.8537 3.8005 5.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4793 -118.9071 -127.5069 -12.7311 -5.2322 2.7786

JOB |

Energies

Energy Value Units
SCF Done: -887.665371210 Eh
Zero-point correction 0.383885 Eh
Thermal correction to Energy 0.402663 Eh
Thermal correction to Enthalpy 0.403607 Eh
Thermal correction to Gibbs Free Energy 0.338393 Eh
Sum of electronic and zero-point Energies -887.281486 Eh
Sum of electronic and thermal Energies -887.262708 Eh
Sum of electronic and thermal Enthalpies -887.261764 Eh
Sum of electronic and thermal Free Energies -887.326978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2324 1.8605 3.7866 5.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9648 -118.9621 -127.6712 -12.6580 5.5280 -2.8787

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