GENERAL INFO

Title: 000100986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81141
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: -856.804432048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0227 -2.1173 -0.5845 2.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2645 -138.4716 -128.0146 -0.3441 1.7329 -2.4741

JOB |

Energies

Energy Value Units
SCF Done: -856.804318299 Eh
Zero-point correction 0.503520 Eh
Thermal correction to Energy 0.529167 Eh
Thermal correction to Enthalpy 0.530112 Eh
Thermal correction to Gibbs Free Energy 0.445098 Eh
Sum of electronic and zero-point Energies -856.300798 Eh
Sum of electronic and thermal Energies -856.275151 Eh
Sum of electronic and thermal Enthalpies -856.274207 Eh
Sum of electronic and thermal Free Energies -856.359220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 2.0634 -0.7525 2.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2336 -138.0898 -128.4903 -0.1442 -1.7075 3.2405

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