GENERAL INFO

Title: 000016979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12039
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: -702.922553191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4687 -0.2092 0.0037 0.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9344 -116.0062 -108.8021 3.4742 0.5906 -0.8065

JOB |

Energies

Energy Value Units
SCF Done: -702.922599897 Eh
Zero-point correction 0.432472 Eh
Thermal correction to Energy 0.454032 Eh
Thermal correction to Enthalpy 0.454977 Eh
Thermal correction to Gibbs Free Energy 0.378007 Eh
Sum of electronic and zero-point Energies -702.490128 Eh
Sum of electronic and thermal Energies -702.468567 Eh
Sum of electronic and thermal Enthalpies -702.467623 Eh
Sum of electronic and thermal Free Energies -702.544592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 0.2133 0.0158 0.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2856 -116.0292 -108.7150 3.4162 -0.2485 0.2118

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