GENERAL INFO

Title: 000296833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20
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: -925.249597747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0878 -0.0477 -0.0821 0.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8192 -129.9938 -129.1269 1.0225 -1.0223 5.6069

JOB |

Energies

Energy Value Units
SCF Done: -925.249720180 Eh
Zero-point correction 0.359064 Eh
Thermal correction to Energy 0.378330 Eh
Thermal correction to Enthalpy 0.379274 Eh
Thermal correction to Gibbs Free Energy 0.309357 Eh
Sum of electronic and zero-point Energies -924.890656 Eh
Sum of electronic and thermal Energies -924.871390 Eh
Sum of electronic and thermal Enthalpies -924.870446 Eh
Sum of electronic and thermal Free Energies -924.940363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 -0.0646 -0.0791 0.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7492 -131.6705 -128.5186 2.5610 -0.2045 5.8049

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