GENERAL INFO

Title: 000146102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -735.428480966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1726 3.0664 -1.0722 3.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8465 -104.1469 -108.3460 4.8757 1.4952 -5.2410

JOB |

Energies

Energy Value Units
SCF Done: -735.428486161 Eh
Zero-point correction 0.352904 Eh
Thermal correction to Energy 0.372622 Eh
Thermal correction to Enthalpy 0.373566 Eh
Thermal correction to Gibbs Free Energy 0.307633 Eh
Sum of electronic and zero-point Energies -735.075582 Eh
Sum of electronic and thermal Energies -735.055864 Eh
Sum of electronic and thermal Enthalpies -735.054920 Eh
Sum of electronic and thermal Free Energies -735.120853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1759 3.0927 0.9901 3.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8479 -103.8870 -108.7051 -4.8150 1.6776 4.9893

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