GENERAL INFO

Title: 000231633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H26
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: -1233.32967826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2466 0.2274 0.3143 0.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0618 -170.2779 -183.4446 1.8569 -2.0116 0.9444

JOB |

Energies

Energy Value Units
SCF Done: -1233.32967667 Eh
Zero-point correction 0.471443 Eh
Thermal correction to Energy 0.497307 Eh
Thermal correction to Enthalpy 0.498251 Eh
Thermal correction to Gibbs Free Energy 0.411664 Eh
Sum of electronic and zero-point Energies -1232.858234 Eh
Sum of electronic and thermal Energies -1232.832370 Eh
Sum of electronic and thermal Enthalpies -1232.831426 Eh
Sum of electronic and thermal Free Energies -1232.918013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2544 0.2276 0.3078 0.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0843 -170.3188 -183.4134 1.8597 -2.2057 0.7779

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