GENERAL INFO

Title: 000140324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72811
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: -773.533846509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2045 1.5855 0.2371 1.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5131 -118.0101 -104.1353 12.4987 2.1317 -2.7926

JOB |

Energies

Energy Value Units
SCF Done: -773.533858007 Eh
Zero-point correction 0.363040 Eh
Thermal correction to Energy 0.383171 Eh
Thermal correction to Enthalpy 0.384116 Eh
Thermal correction to Gibbs Free Energy 0.308099 Eh
Sum of electronic and zero-point Energies -773.170818 Eh
Sum of electronic and thermal Energies -773.150687 Eh
Sum of electronic and thermal Enthalpies -773.149742 Eh
Sum of electronic and thermal Free Energies -773.225759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 -1.5875 -0.2232 1.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6191 -118.1376 -104.0762 -12.0973 -1.9589 -2.6383

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