GENERAL INFO

Title: 000011791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6935
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: -702.928536848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8441 -108.8114 -117.6754 0.0033 0.0021 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -702.928347322 Eh
Zero-point correction 0.432305 Eh
Thermal correction to Energy 0.453994 Eh
Thermal correction to Enthalpy 0.454939 Eh
Thermal correction to Gibbs Free Energy 0.383398 Eh
Sum of electronic and zero-point Energies -702.496043 Eh
Sum of electronic and thermal Energies -702.474353 Eh
Sum of electronic and thermal Enthalpies -702.473409 Eh
Sum of electronic and thermal Free Energies -702.544950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8460 -108.8146 -117.6750 0.0020 -0.0026 0.0121

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