GENERAL INFO

Title: 000031237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20370
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: -702.924173017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5717 0.0850 0.0973 0.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3863 -111.8350 -112.8834 -2.5225 -2.8421 -4.5038

JOB |

Energies

Energy Value Units
SCF Done: -702.923996399 Eh
Zero-point correction 0.432389 Eh
Thermal correction to Energy 0.453141 Eh
Thermal correction to Enthalpy 0.454085 Eh
Thermal correction to Gibbs Free Energy 0.377699 Eh
Sum of electronic and zero-point Energies -702.491607 Eh
Sum of electronic and thermal Energies -702.470855 Eh
Sum of electronic and thermal Enthalpies -702.469911 Eh
Sum of electronic and thermal Free Energies -702.546298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5716 0.1271 -0.0321 0.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8508 -116.2782 -108.4187 3.5982 -1.0147 2.2370

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