GENERAL INFO

Title: 000108370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -928.874788952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3943 0.8330 0.0685 0.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0728 -133.4741 -137.3659 -4.2599 5.9104 -1.2903

JOB |

Energies

Energy Value Units
SCF Done: -928.874749944 Eh
Zero-point correction 0.423483 Eh
Thermal correction to Energy 0.446238 Eh
Thermal correction to Enthalpy 0.447182 Eh
Thermal correction to Gibbs Free Energy 0.368354 Eh
Sum of electronic and zero-point Energies -928.451267 Eh
Sum of electronic and thermal Energies -928.428512 Eh
Sum of electronic and thermal Enthalpies -928.427568 Eh
Sum of electronic and thermal Free Energies -928.506396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0465 0.9207 0.0661 0.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7770 -131.6701 -137.5372 -0.3811 5.0814 -3.4794

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