GENERAL INFO

Title: 000008455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -699.563527152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7797 1.0845 0.3761 1.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5587 -96.8417 -109.2809 1.9197 1.2609 4.7779

JOB |

Energies

Energy Value Units
SCF Done: -699.563533452 Eh
Zero-point correction 0.378991 Eh
Thermal correction to Energy 0.398643 Eh
Thermal correction to Enthalpy 0.399587 Eh
Thermal correction to Gibbs Free Energy 0.332891 Eh
Sum of electronic and zero-point Energies -699.184543 Eh
Sum of electronic and thermal Energies -699.164891 Eh
Sum of electronic and thermal Enthalpies -699.163947 Eh
Sum of electronic and thermal Free Energies -699.230642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7772 1.0901 0.3647 1.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5415 -96.6233 -109.3829 1.8986 1.2597 4.6596

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