GENERAL INFO

Title: 000036676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22
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: -698.162617729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.7207 -0.0008 0.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9743 -99.7620 -114.9839 -0.0036 3.6595 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -698.162613402 Eh
Zero-point correction 0.342682 Eh
Thermal correction to Energy 0.361404 Eh
Thermal correction to Enthalpy 0.362348 Eh
Thermal correction to Gibbs Free Energy 0.293530 Eh
Sum of electronic and zero-point Energies -697.819931 Eh
Sum of electronic and thermal Energies -697.801209 Eh
Sum of electronic and thermal Enthalpies -697.800265 Eh
Sum of electronic and thermal Free Energies -697.869084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7206 0.0001 0.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9229 -99.8291 -115.0355 -0.0003 -3.5005 -0.0003

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