GENERAL INFO

Title: 000012745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10584
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: -855.598530763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2896 -1.3837 -0.3851 1.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5226 -127.9130 -124.6141 4.2367 1.1946 -2.1690

JOB |

Energies

Energy Value Units
SCF Done: -855.598479302 Eh
Zero-point correction 0.482680 Eh
Thermal correction to Energy 0.508759 Eh
Thermal correction to Enthalpy 0.509704 Eh
Thermal correction to Gibbs Free Energy 0.420104 Eh
Sum of electronic and zero-point Energies -855.115799 Eh
Sum of electronic and thermal Energies -855.089720 Eh
Sum of electronic and thermal Enthalpies -855.088776 Eh
Sum of electronic and thermal Free Energies -855.178375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2028 -1.3840 0.4363 1.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0800 -127.0949 -124.7016 -4.3587 1.4617 2.0681

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