GENERAL INFO

Title: 000080148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 1
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: -698.373076272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8315 3.0420 0.0735 3.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2838 -107.5351 -106.7322 -8.2744 -0.1886 0.0511

JOB |

Energies

Energy Value Units
SCF Done: -698.373075295 Eh
Zero-point correction 0.358630 Eh
Thermal correction to Energy 0.377686 Eh
Thermal correction to Enthalpy 0.378630 Eh
Thermal correction to Gibbs Free Energy 0.308295 Eh
Sum of electronic and zero-point Energies -698.014446 Eh
Sum of electronic and thermal Energies -697.995389 Eh
Sum of electronic and thermal Enthalpies -697.994445 Eh
Sum of electronic and thermal Free Energies -698.064780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8259 3.0444 0.0026 3.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7272 -107.5475 -106.7351 9.3828 0.0289 -0.0718

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