GENERAL INFO

Title: 000186995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20
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: -696.960855839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3993 -0.8392 0.1806 0.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9030 -105.4695 -106.0042 2.2086 -2.9961 2.0918

JOB |

Energies

Energy Value Units
SCF Done: -696.960870738 Eh
Zero-point correction 0.323213 Eh
Thermal correction to Energy 0.339600 Eh
Thermal correction to Enthalpy 0.340544 Eh
Thermal correction to Gibbs Free Energy 0.279275 Eh
Sum of electronic and zero-point Energies -696.637658 Eh
Sum of electronic and thermal Energies -696.621271 Eh
Sum of electronic and thermal Enthalpies -696.620326 Eh
Sum of electronic and thermal Free Energies -696.681595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 0.8253 0.0429 0.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0254 -106.1488 -106.3007 1.6676 1.6755 -2.5634

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