GENERAL INFO

Title: 000092067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 2
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: -855.592809432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2625 1.1768 -1.7101 2.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6707 -123.9310 -125.0738 -3.8204 7.4531 7.9473

JOB |

Energies

Energy Value Units
SCF Done: -855.592728273 Eh
Zero-point correction 0.482821 Eh
Thermal correction to Energy 0.508914 Eh
Thermal correction to Enthalpy 0.509858 Eh
Thermal correction to Gibbs Free Energy 0.421417 Eh
Sum of electronic and zero-point Energies -855.109907 Eh
Sum of electronic and thermal Energies -855.083814 Eh
Sum of electronic and thermal Enthalpies -855.082870 Eh
Sum of electronic and thermal Free Energies -855.171311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1337 -1.1720 1.7279 2.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5333 -122.9085 -125.2087 3.3277 -8.1063 7.0820

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