GENERAL INFO

Title: 000143614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26
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: -852.736986484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.4583 0.0000 0.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4400 -124.4761 -127.1428 0.0042 -5.5168 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -852.736918692 Eh
Zero-point correction 0.417035 Eh
Thermal correction to Energy 0.436069 Eh
Thermal correction to Enthalpy 0.437013 Eh
Thermal correction to Gibbs Free Energy 0.369435 Eh
Sum of electronic and zero-point Energies -852.319884 Eh
Sum of electronic and thermal Energies -852.300850 Eh
Sum of electronic and thermal Enthalpies -852.299906 Eh
Sum of electronic and thermal Free Energies -852.367484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.4566 0.0001 0.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7492 -124.5684 -125.8370 -0.0052 -4.2331 0.0018

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