GENERAL INFO

Title: 000016033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -773.515604106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7074 -1.6689 1.6783 2.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8915 -116.8213 -106.0451 8.0237 -6.0250 2.7175

JOB |

Energies

Energy Value Units
SCF Done: -773.515667345 Eh
Zero-point correction 0.364660 Eh
Thermal correction to Energy 0.383017 Eh
Thermal correction to Enthalpy 0.383961 Eh
Thermal correction to Gibbs Free Energy 0.318551 Eh
Sum of electronic and zero-point Energies -773.151007 Eh
Sum of electronic and thermal Energies -773.132651 Eh
Sum of electronic and thermal Enthalpies -773.131706 Eh
Sum of electronic and thermal Free Energies -773.197117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7480 2.2449 0.7078 2.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2231 -110.3506 -112.3770 -9.1673 -4.5569 -6.0094

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