GENERAL INFO

Title: 000135215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69080
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: -735.439577148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1019 -1.5139 0.7449 3.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1237 -110.7226 -105.8243 0.0441 -6.5014 -5.3541

JOB |

Energies

Energy Value Units
SCF Done: -735.439578653 Eh
Zero-point correction 0.357478 Eh
Thermal correction to Energy 0.375302 Eh
Thermal correction to Enthalpy 0.376246 Eh
Thermal correction to Gibbs Free Energy 0.313804 Eh
Sum of electronic and zero-point Energies -735.082100 Eh
Sum of electronic and thermal Energies -735.064277 Eh
Sum of electronic and thermal Enthalpies -735.063333 Eh
Sum of electronic and thermal Free Energies -735.125774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0769 -1.5364 0.8005 3.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6246 -111.2727 -105.4350 -0.4813 -6.5876 -4.9651

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