GENERAL INFO

Title: 000000965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1298
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: -855.596326241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9586 -0.3455 -1.2610 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1826 -124.1280 -129.0387 2.0712 7.2072 -1.9662

JOB |

Energies

Energy Value Units
SCF Done: -855.596309584 Eh
Zero-point correction 0.483590 Eh
Thermal correction to Energy 0.509158 Eh
Thermal correction to Enthalpy 0.510102 Eh
Thermal correction to Gibbs Free Energy 0.422057 Eh
Sum of electronic and zero-point Energies -855.112719 Eh
Sum of electronic and thermal Energies -855.087152 Eh
Sum of electronic and thermal Enthalpies -855.086208 Eh
Sum of electronic and thermal Free Energies -855.174253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9465 0.3952 -1.2556 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0099 -124.3828 -128.9428 2.4808 -7.0758 2.3362

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