GENERAL INFO

Title: 000137167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32
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: -704.131977411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0206 -0.0012 0.0494 0.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4681 -115.4076 -114.0568 0.0163 0.1482 0.0929

JOB |

Energies

Energy Value Units
SCF Done: -704.131940127 Eh
Zero-point correction 0.462553 Eh
Thermal correction to Energy 0.480424 Eh
Thermal correction to Enthalpy 0.481368 Eh
Thermal correction to Gibbs Free Energy 0.416234 Eh
Sum of electronic and zero-point Energies -703.669387 Eh
Sum of electronic and thermal Energies -703.651516 Eh
Sum of electronic and thermal Enthalpies -703.650572 Eh
Sum of electronic and thermal Free Energies -703.715706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 -0.0012 -0.0493 0.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4659 -115.3970 -114.0680 -0.0156 -0.1641 0.1520

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