GENERAL INFO

Title: 000182125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118397
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: -887.667563863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7512 -0.8637 -2.5331 2.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4507 -120.0009 -120.6153 -4.4887 5.0186 5.3865

JOB |

Energies

Energy Value Units
SCF Done: -887.667567929 Eh
Zero-point correction 0.380023 Eh
Thermal correction to Energy 0.401659 Eh
Thermal correction to Enthalpy 0.402604 Eh
Thermal correction to Gibbs Free Energy 0.327271 Eh
Sum of electronic and zero-point Energies -887.287545 Eh
Sum of electronic and thermal Energies -887.265909 Eh
Sum of electronic and thermal Enthalpies -887.264964 Eh
Sum of electronic and thermal Free Energies -887.340297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7891 -0.7986 -2.5431 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1190 -120.6005 -120.5225 -4.4176 4.4217 5.5501

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