GENERAL INFO

Title: 000186117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110678
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: -809.400735911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1480 -1.3573 0.5006 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3122 -108.0724 -118.0229 -4.9245 -3.4100 5.5484

JOB |

Energies

Energy Value Units
SCF Done: -809.400611100 Eh
Zero-point correction 0.336044 Eh
Thermal correction to Energy 0.355652 Eh
Thermal correction to Enthalpy 0.356596 Eh
Thermal correction to Gibbs Free Energy 0.287316 Eh
Sum of electronic and zero-point Energies -809.064567 Eh
Sum of electronic and thermal Energies -809.044960 Eh
Sum of electronic and thermal Enthalpies -809.044015 Eh
Sum of electronic and thermal Free Energies -809.113295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1497 -1.2888 -0.6537 1.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2772 -106.7459 -119.2364 5.3934 -2.9702 -4.2329

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