GENERAL INFO

Title: 000112638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28
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: -701.725025283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1007 -0.2300 0.0080 0.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8834 -109.6527 -110.7471 0.8256 3.3697 -0.6021

JOB |

Energies

Energy Value Units
SCF Done: -701.725108350 Eh
Zero-point correction 0.413434 Eh
Thermal correction to Energy 0.431830 Eh
Thermal correction to Enthalpy 0.432774 Eh
Thermal correction to Gibbs Free Energy 0.367405 Eh
Sum of electronic and zero-point Energies -701.311675 Eh
Sum of electronic and thermal Energies -701.293279 Eh
Sum of electronic and thermal Enthalpies -701.292334 Eh
Sum of electronic and thermal Free Energies -701.357704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0898 -0.2332 0.0250 0.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5817 -109.5287 -110.2251 -0.2591 2.9801 0.3358

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