GENERAL INFO

Title: 000108797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85755
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: -698.145736535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6660 -0.0001 0.0002 0.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0465 -107.5356 -107.3906 2.5370 0.0216 -0.0202

JOB |

Energies

Energy Value Units
SCF Done: -698.145719007 Eh
Zero-point correction 0.344659 Eh
Thermal correction to Energy 0.361760 Eh
Thermal correction to Enthalpy 0.362704 Eh
Thermal correction to Gibbs Free Energy 0.297150 Eh
Sum of electronic and zero-point Energies -697.801060 Eh
Sum of electronic and thermal Energies -697.783959 Eh
Sum of electronic and thermal Enthalpies -697.783015 Eh
Sum of electronic and thermal Free Energies -697.848569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6661 -0.0050 0.0000 0.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5089 -107.4962 -107.3903 2.6044 -0.0089 0.0203

Report data Creative Commons License
This HTML file Creative Commons License