GENERAL INFO

Title: 000101278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -733.038688246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8397 -3.2130 0.8348 5.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7975 -99.2758 -102.5683 -3.9208 -0.9802 -6.1989

JOB |

Energies

Energy Value Units
SCF Done: -733.038695077 Eh
Zero-point correction 0.311719 Eh
Thermal correction to Energy 0.329917 Eh
Thermal correction to Enthalpy 0.330861 Eh
Thermal correction to Gibbs Free Energy 0.263595 Eh
Sum of electronic and zero-point Energies -732.726976 Eh
Sum of electronic and thermal Energies -732.708778 Eh
Sum of electronic and thermal Enthalpies -732.707834 Eh
Sum of electronic and thermal Free Energies -732.775100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4130 3.8630 -0.2063 5.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5176 -97.2391 -105.9320 -5.3526 1.8849 4.4736

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