GENERAL INFO

Title: 000106940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.274581581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9711 0.5461 -1.6220 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3460 -97.6735 -109.2296 0.3052 -2.4278 3.2345

JOB |

Energies

Energy Value Units
SCF Done: -734.274575674 Eh
Zero-point correction 0.334273 Eh
Thermal correction to Energy 0.352417 Eh
Thermal correction to Enthalpy 0.353361 Eh
Thermal correction to Gibbs Free Energy 0.284738 Eh
Sum of electronic and zero-point Energies -733.940303 Eh
Sum of electronic and thermal Energies -733.922159 Eh
Sum of electronic and thermal Enthalpies -733.921215 Eh
Sum of electronic and thermal Free Energies -733.989837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9617 0.5476 -1.6272 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9405 -97.7201 -109.2447 0.2298 -2.0119 3.3083

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