GENERAL INFO

Title: 000192725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -890.023121302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9764 0.7565 -2.7788 4.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5244 -130.6986 -128.2619 5.6508 -12.9948 -2.2988

JOB |

Energies

Energy Value Units
SCF Done: -890.023147561 Eh
Zero-point correction 0.430216 Eh
Thermal correction to Energy 0.449178 Eh
Thermal correction to Enthalpy 0.450122 Eh
Thermal correction to Gibbs Free Energy 0.385314 Eh
Sum of electronic and zero-point Energies -889.592932 Eh
Sum of electronic and thermal Energies -889.573970 Eh
Sum of electronic and thermal Enthalpies -889.573025 Eh
Sum of electronic and thermal Free Energies -889.637833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9641 0.7162 2.8070 4.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1173 -130.6021 -128.5919 -5.4425 -13.4965 2.3974

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