GENERAL INFO

Title: 000111371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -771.366164348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6760 2.8162 0.8244 3.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0353 -95.5651 -106.3981 -6.9477 6.7685 1.5019

JOB |

Energies

Energy Value Units
SCF Done: -771.366177111 Eh
Zero-point correction 0.331151 Eh
Thermal correction to Energy 0.351341 Eh
Thermal correction to Enthalpy 0.352285 Eh
Thermal correction to Gibbs Free Energy 0.278767 Eh
Sum of electronic and zero-point Energies -771.035026 Eh
Sum of electronic and thermal Energies -771.014836 Eh
Sum of electronic and thermal Enthalpies -771.013892 Eh
Sum of electronic and thermal Free Energies -771.087410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6107 2.3489 -1.7816 3.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5517 -98.7726 -104.2733 8.9273 3.9917 -3.9191

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