GENERAL INFO

Title: 000073687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43429
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: -734.224264262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5339 -2.6151 0.6275 6.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7413 -97.8593 -105.8786 -7.9899 0.0715 5.6180

JOB |

Energies

Energy Value Units
SCF Done: -734.224298801 Eh
Zero-point correction 0.334565 Eh
Thermal correction to Energy 0.351849 Eh
Thermal correction to Enthalpy 0.352793 Eh
Thermal correction to Gibbs Free Energy 0.291401 Eh
Sum of electronic and zero-point Energies -733.889734 Eh
Sum of electronic and thermal Energies -733.872450 Eh
Sum of electronic and thermal Enthalpies -733.871506 Eh
Sum of electronic and thermal Free Energies -733.932897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6008 -2.4555 -0.6775 6.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4485 -97.4070 -105.7386 7.2489 0.4347 -5.7707

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