GENERAL INFO

Title: 000231540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H25Cl
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: -1692.66118647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2622 -0.1657 -0.6405 2.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1418 -190.8420 -183.0363 3.4017 -3.3729 -2.5047

JOB |

Energies

Energy Value Units
SCF Done: -1692.66112500 Eh
Zero-point correction 0.462711 Eh
Thermal correction to Energy 0.489857 Eh
Thermal correction to Enthalpy 0.490801 Eh
Thermal correction to Gibbs Free Energy 0.403751 Eh
Sum of electronic and zero-point Energies -1692.198414 Eh
Sum of electronic and thermal Energies -1692.171268 Eh
Sum of electronic and thermal Enthalpies -1692.170324 Eh
Sum of electronic and thermal Free Energies -1692.257374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2971 0.2263 0.4786 2.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6785 -189.5447 -183.5865 -2.4170 0.4999 -3.8678

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