GENERAL INFO

Title: 000134506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74392
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: -890.061101711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6710 -2.7080 -2.4207 4.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8976 -123.4547 -130.8653 6.3790 0.1525 -5.1088

JOB |

Energies

Energy Value Units
SCF Done: -890.061117846 Eh
Zero-point correction 0.429197 Eh
Thermal correction to Energy 0.449021 Eh
Thermal correction to Enthalpy 0.449965 Eh
Thermal correction to Gibbs Free Energy 0.382994 Eh
Sum of electronic and zero-point Energies -889.631920 Eh
Sum of electronic and thermal Energies -889.612097 Eh
Sum of electronic and thermal Enthalpies -889.611152 Eh
Sum of electronic and thermal Free Energies -889.678124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6322 2.6811 2.4923 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0066 -123.2374 -131.1239 -6.5876 -0.4571 -4.9628

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