GENERAL INFO

Title: 000026919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18849
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: -702.932984277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2023 -0.3719 0.0272 0.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6406 -111.8740 -115.0786 1.0535 2.1290 -4.2623

JOB |

Energies

Energy Value Units
SCF Done: -702.932981308 Eh
Zero-point correction 0.432160 Eh
Thermal correction to Energy 0.454015 Eh
Thermal correction to Enthalpy 0.454959 Eh
Thermal correction to Gibbs Free Energy 0.378061 Eh
Sum of electronic and zero-point Energies -702.500821 Eh
Sum of electronic and thermal Energies -702.478967 Eh
Sum of electronic and thermal Enthalpies -702.478023 Eh
Sum of electronic and thermal Free Energies -702.554920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1866 0.3794 0.0329 0.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7663 -111.9730 -114.9163 1.2147 -2.3100 4.2188

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