GENERAL INFO

Title: 000246642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22
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: -926.523272637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.2524 0.0013 0.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0907 -136.2309 -131.8938 0.0460 -1.6065 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -926.523321454 Eh
Zero-point correction 0.378651 Eh
Thermal correction to Energy 0.400349 Eh
Thermal correction to Enthalpy 0.401293 Eh
Thermal correction to Gibbs Free Energy 0.327805 Eh
Sum of electronic and zero-point Energies -926.144670 Eh
Sum of electronic and thermal Energies -926.122972 Eh
Sum of electronic and thermal Enthalpies -926.122028 Eh
Sum of electronic and thermal Free Energies -926.195516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 0.2526 0.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2999 -131.6846 -136.2356 1.7065 0.0024 0.0130

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