GENERAL INFO

Title: 000244016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22
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: -698.152708261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2313 0.0195 -0.1920 0.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9805 -104.3138 -106.6916 4.4687 -2.7866 5.5542

JOB |

Energies

Energy Value Units
SCF Done: -698.152707554 Eh
Zero-point correction 0.343298 Eh
Thermal correction to Energy 0.360982 Eh
Thermal correction to Enthalpy 0.361926 Eh
Thermal correction to Gibbs Free Energy 0.293944 Eh
Sum of electronic and zero-point Energies -697.809410 Eh
Sum of electronic and thermal Energies -697.791726 Eh
Sum of electronic and thermal Enthalpies -697.790781 Eh
Sum of electronic and thermal Free Energies -697.858764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2304 0.0177 0.1934 0.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8994 -104.1750 -106.9210 -4.3762 -2.8080 -5.5493

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