GENERAL INFO

Title: 000281901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O2
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: -887.676136601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9071 -2.8343 0.6797 6.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2871 -135.0751 -123.6859 9.6954 -2.4151 3.5265

JOB |

Energies

Energy Value Units
SCF Done: -887.676166367 Eh
Zero-point correction 0.383715 Eh
Thermal correction to Energy 0.402590 Eh
Thermal correction to Enthalpy 0.403534 Eh
Thermal correction to Gibbs Free Energy 0.338288 Eh
Sum of electronic and zero-point Energies -887.292451 Eh
Sum of electronic and thermal Energies -887.273577 Eh
Sum of electronic and thermal Enthalpies -887.272633 Eh
Sum of electronic and thermal Free Energies -887.337879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9517 -2.7187 -0.7586 6.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5400 -135.3805 -123.9560 -9.3537 -2.8762 -4.0098

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