GENERAL INFO

Title: 000086671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1
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: -659.089566699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5197 3.1291 0.4100 3.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7420 -107.8220 -96.7106 -0.9368 1.1956 -3.6834

JOB |

Energies

Energy Value Units
SCF Done: -659.089478146 Eh
Zero-point correction 0.330152 Eh
Thermal correction to Energy 0.346890 Eh
Thermal correction to Enthalpy 0.347834 Eh
Thermal correction to Gibbs Free Energy 0.286075 Eh
Sum of electronic and zero-point Energies -658.759326 Eh
Sum of electronic and thermal Energies -658.742588 Eh
Sum of electronic and thermal Enthalpies -658.741644 Eh
Sum of electronic and thermal Free Energies -658.803403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5420 -2.9480 1.1148 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7880 -105.4353 -98.9745 -1.0522 -1.0652 5.8379

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