GENERAL INFO

Title: 000069271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -856.818010316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 -0.7957 1.2545 1.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4822 -124.4889 -133.3815 0.0295 -0.0263 2.4560

JOB |

Energies

Energy Value Units
SCF Done: -856.818035377 Eh
Zero-point correction 0.506315 Eh
Thermal correction to Energy 0.533034 Eh
Thermal correction to Enthalpy 0.533979 Eh
Thermal correction to Gibbs Free Energy 0.444267 Eh
Sum of electronic and zero-point Energies -856.311720 Eh
Sum of electronic and thermal Energies -856.285001 Eh
Sum of electronic and thermal Enthalpies -856.284057 Eh
Sum of electronic and thermal Free Energies -856.373768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 -0.7610 -1.2758 1.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4816 -124.3208 -133.5483 -0.0216 -0.0197 -2.1871

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