GENERAL INFO

Title: 000193284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116114
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: -965.199809149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4261 -2.9439 -1.6041 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4482 -129.8393 -132.5760 7.4782 9.8029 -0.2626

JOB |

Energies

Energy Value Units
SCF Done: -965.199839530 Eh
Zero-point correction 0.432486 Eh
Thermal correction to Energy 0.453639 Eh
Thermal correction to Enthalpy 0.454583 Eh
Thermal correction to Gibbs Free Energy 0.384809 Eh
Sum of electronic and zero-point Energies -964.767353 Eh
Sum of electronic and thermal Energies -964.746201 Eh
Sum of electronic and thermal Enthalpies -964.745257 Eh
Sum of electronic and thermal Free Energies -964.815030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4652 2.9076 1.6588 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1541 -129.9336 -132.7565 -7.6194 -10.1040 -0.3906

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