GENERAL INFO

Title: 000065601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38411
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: -887.693567229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6076 3.7884 1.3806 4.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9215 -122.1720 -124.9563 -1.5683 -0.3583 2.0777

JOB |

Energies

Energy Value Units
SCF Done: -887.693555998 Eh
Zero-point correction 0.384193 Eh
Thermal correction to Energy 0.403127 Eh
Thermal correction to Enthalpy 0.404071 Eh
Thermal correction to Gibbs Free Energy 0.338658 Eh
Sum of electronic and zero-point Energies -887.309363 Eh
Sum of electronic and thermal Energies -887.290429 Eh
Sum of electronic and thermal Enthalpies -887.289485 Eh
Sum of electronic and thermal Free Energies -887.354898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6300 3.7843 1.3657 4.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7641 -122.3425 -124.9820 -1.2386 -0.3495 2.0210

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