GENERAL INFO

Title: 000089291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58162
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: -811.540004351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6607 0.7591 -0.2445 1.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9904 -104.1863 -117.3640 10.1528 -2.5200 -3.7909

JOB |

Energies

Energy Value Units
SCF Done: -811.539986261 Eh
Zero-point correction 0.370076 Eh
Thermal correction to Energy 0.388810 Eh
Thermal correction to Enthalpy 0.389754 Eh
Thermal correction to Gibbs Free Energy 0.324189 Eh
Sum of electronic and zero-point Energies -811.169910 Eh
Sum of electronic and thermal Energies -811.151176 Eh
Sum of electronic and thermal Enthalpies -811.150232 Eh
Sum of electronic and thermal Free Energies -811.215797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 -0.8078 -0.1899 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7876 -104.0716 -117.9222 10.7137 1.6920 2.5409

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