GENERAL INFO

Title: 000144395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.372545230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0258 0.1586 2.3693 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7803 -104.7854 -111.1073 -1.7771 13.1623 6.2273

JOB |

Energies

Energy Value Units
SCF Done: -809.372515338 Eh
Zero-point correction 0.335814 Eh
Thermal correction to Energy 0.356855 Eh
Thermal correction to Enthalpy 0.357799 Eh
Thermal correction to Gibbs Free Energy 0.283733 Eh
Sum of electronic and zero-point Energies -809.036701 Eh
Sum of electronic and thermal Energies -809.015661 Eh
Sum of electronic and thermal Enthalpies -809.014716 Eh
Sum of electronic and thermal Free Energies -809.088783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9317 0.0523 -2.4130 2.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3991 -105.8883 -111.2039 2.0536 -12.0586 7.4982

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