GENERAL INFO

Title: 000140479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 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: -1233.28016922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2122 0.0355 -0.0464 0.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5223 -178.9417 -172.1640 4.7616 1.5630 -1.4758

JOB |

Energies

Energy Value Units
SCF Done: -1233.28016869 Eh
Zero-point correction 0.472538 Eh
Thermal correction to Energy 0.498289 Eh
Thermal correction to Enthalpy 0.499233 Eh
Thermal correction to Gibbs Free Energy 0.416244 Eh
Sum of electronic and zero-point Energies -1232.807631 Eh
Sum of electronic and thermal Energies -1232.781880 Eh
Sum of electronic and thermal Enthalpies -1232.780936 Eh
Sum of electronic and thermal Free Energies -1232.863925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1552 -0.1510 0.0357 0.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8037 -173.9958 -172.8254 -2.1441 -3.2981 -0.8550

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