GENERAL INFO

Title: 000095567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -811.535025737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6166 -0.3513 0.1136 1.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6459 -110.8731 -121.4776 4.2140 2.1985 -6.6067

JOB |

Energies

Energy Value Units
SCF Done: -811.534935504 Eh
Zero-point correction 0.368900 Eh
Thermal correction to Energy 0.388076 Eh
Thermal correction to Enthalpy 0.389021 Eh
Thermal correction to Gibbs Free Energy 0.318320 Eh
Sum of electronic and zero-point Energies -811.166036 Eh
Sum of electronic and thermal Energies -811.146859 Eh
Sum of electronic and thermal Enthalpies -811.145915 Eh
Sum of electronic and thermal Free Energies -811.216615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6055 -0.4046 -0.0997 1.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1694 -108.3663 -123.9078 -4.0042 2.0761 3.9556

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