GENERAL INFO

Title: 000108362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86044
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: -737.542876996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3983 2.5954 -0.8120 3.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5152 -109.8758 -108.0486 5.2138 -1.9811 -1.2454

JOB |

Energies

Energy Value Units
SCF Done: -737.542848477 Eh
Zero-point correction 0.384625 Eh
Thermal correction to Energy 0.404168 Eh
Thermal correction to Enthalpy 0.405113 Eh
Thermal correction to Gibbs Free Energy 0.336993 Eh
Sum of electronic and zero-point Energies -737.158223 Eh
Sum of electronic and thermal Energies -737.138680 Eh
Sum of electronic and thermal Enthalpies -737.137736 Eh
Sum of electronic and thermal Free Energies -737.205856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4235 -2.5412 -0.9035 3.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7273 -109.6909 -108.2399 4.9479 2.6453 0.9516

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