GENERAL INFO

Title: 000104568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -737.632060390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5076 -0.8751 0.0083 1.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1116 -101.7472 -115.1450 0.9233 -0.0323 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -737.632051238 Eh
Zero-point correction 0.384070 Eh
Thermal correction to Energy 0.404108 Eh
Thermal correction to Enthalpy 0.405052 Eh
Thermal correction to Gibbs Free Energy 0.338605 Eh
Sum of electronic and zero-point Energies -737.247981 Eh
Sum of electronic and thermal Energies -737.227943 Eh
Sum of electronic and thermal Enthalpies -737.226999 Eh
Sum of electronic and thermal Free Energies -737.293447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5196 -0.8541 0.0004 1.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0260 -101.7382 -115.1451 -1.1168 -0.0303 -0.0358

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