GENERAL INFO

Title: 000038002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25187
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: -773.542366839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5871 -1.1789 -1.0423 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5259 -113.4856 -106.5613 3.3639 10.8982 -0.9739

JOB |

Energies

Energy Value Units
SCF Done: -773.542374251 Eh
Zero-point correction 0.363048 Eh
Thermal correction to Energy 0.383210 Eh
Thermal correction to Enthalpy 0.384155 Eh
Thermal correction to Gibbs Free Energy 0.310359 Eh
Sum of electronic and zero-point Energies -773.179326 Eh
Sum of electronic and thermal Energies -773.159164 Eh
Sum of electronic and thermal Enthalpies -773.158220 Eh
Sum of electronic and thermal Free Energies -773.232015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5807 1.1255 -1.1144 3.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8847 -113.3218 -106.8969 3.1195 -11.5607 1.2792

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