GENERAL INFO

Title: 000195493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -700.708976695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5757 2.2421 -1.7825 2.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3415 -105.6489 -107.1763 -12.2545 9.0198 0.2127

JOB |

Energies

Energy Value Units
SCF Done: -700.708956820 Eh
Zero-point correction 0.399267 Eh
Thermal correction to Energy 0.421005 Eh
Thermal correction to Enthalpy 0.421949 Eh
Thermal correction to Gibbs Free Energy 0.343513 Eh
Sum of electronic and zero-point Energies -700.309690 Eh
Sum of electronic and thermal Energies -700.287952 Eh
Sum of electronic and thermal Enthalpies -700.287008 Eh
Sum of electronic and thermal Free Energies -700.365444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6030 2.1762 -1.8538 2.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7305 -105.3939 -107.1739 -12.0588 9.5346 0.0643

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