GENERAL INFO

Title: 000150890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 3
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: -965.202373852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6223 0.7596 1.5790 3.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5682 -135.5708 -130.1963 9.9784 6.4787 -0.9904

JOB |

Energies

Energy Value Units
SCF Done: -965.202379023 Eh
Zero-point correction 0.432587 Eh
Thermal correction to Energy 0.453499 Eh
Thermal correction to Enthalpy 0.454444 Eh
Thermal correction to Gibbs Free Energy 0.385370 Eh
Sum of electronic and zero-point Energies -964.769792 Eh
Sum of electronic and thermal Energies -964.748880 Eh
Sum of electronic and thermal Enthalpies -964.747935 Eh
Sum of electronic and thermal Free Energies -964.817009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6475 -0.7916 -1.5204 3.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6404 -135.5258 -130.3148 -9.6183 -7.1374 -1.1476

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