GENERAL INFO

Title: 000160604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102000
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: -696.955815159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5933 0.2785 -0.0001 0.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7533 -104.1315 -105.7484 3.9117 0.0057 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -696.955830574 Eh
Zero-point correction 0.325819 Eh
Thermal correction to Energy 0.340303 Eh
Thermal correction to Enthalpy 0.341247 Eh
Thermal correction to Gibbs Free Energy 0.283564 Eh
Sum of electronic and zero-point Energies -696.630011 Eh
Sum of electronic and thermal Energies -696.615527 Eh
Sum of electronic and thermal Enthalpies -696.614583 Eh
Sum of electronic and thermal Free Energies -696.672267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5970 -0.2704 -0.0002 0.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0469 -104.0532 -105.7484 4.0415 -0.0018 0.0023

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