GENERAL INFO

Title: 000006533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3573
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: -887.634474510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5635 2.3713 0.3471 2.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5207 -122.1671 -129.2619 6.8670 -2.5858 0.6129

JOB |

Energies

Energy Value Units
SCF Done: -887.634471916 Eh
Zero-point correction 0.375300 Eh
Thermal correction to Energy 0.398379 Eh
Thermal correction to Enthalpy 0.399323 Eh
Thermal correction to Gibbs Free Energy 0.319622 Eh
Sum of electronic and zero-point Energies -887.259172 Eh
Sum of electronic and thermal Energies -887.236093 Eh
Sum of electronic and thermal Enthalpies -887.235148 Eh
Sum of electronic and thermal Free Energies -887.314850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5997 2.3618 0.3507 2.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1273 -122.4215 -129.2596 7.0448 -2.6092 0.5664

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