GENERAL INFO

Title: 000180544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106696
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: -855.591711716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0168 1.3940 0.4710 1.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2087 -129.3679 -125.6852 9.7076 3.8706 -2.7191

JOB |

Energies

Energy Value Units
SCF Done: -855.591646776 Eh
Zero-point correction 0.483121 Eh
Thermal correction to Energy 0.508356 Eh
Thermal correction to Enthalpy 0.509300 Eh
Thermal correction to Gibbs Free Energy 0.422237 Eh
Sum of electronic and zero-point Energies -855.108526 Eh
Sum of electronic and thermal Energies -855.083290 Eh
Sum of electronic and thermal Enthalpies -855.082346 Eh
Sum of electronic and thermal Free Energies -855.169410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0641 1.3979 -0.3357 1.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9107 -129.2904 -124.9803 -9.9927 2.9498 1.7594

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