GENERAL INFO

Title: 000017628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30
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: -702.923755686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 0.3449 -0.0325 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7700 -110.3698 -109.5527 -1.8599 -0.2927 -1.2379

JOB |

Energies

Energy Value Units
SCF Done: -702.923737240 Eh
Zero-point correction 0.432518 Eh
Thermal correction to Energy 0.453916 Eh
Thermal correction to Enthalpy 0.454860 Eh
Thermal correction to Gibbs Free Energy 0.378556 Eh
Sum of electronic and zero-point Energies -702.491219 Eh
Sum of electronic and thermal Energies -702.469821 Eh
Sum of electronic and thermal Enthalpies -702.468877 Eh
Sum of electronic and thermal Free Energies -702.545181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1476 -0.3465 -0.0395 0.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9197 -110.4135 -109.4782 -1.6002 0.0747 1.1826

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