GENERAL INFO

Title: gas_set_Brpdpph3trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C18H15BrPPd
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3735.74190233 Eh

Spin

S^2

S**2 before annihilation = 0.7517

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3254 0.0008 0.0028 10.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0416 -142.1360 -142.3633 0.0014 0.0463 0.0874

JOB |

Energies

Energy Value Units
SCF Done: -3735.74190233 Eh
Zero-point correction 0.275662 Eh
Thermal correction to Energy 0.295912 Eh
Thermal correction to Enthalpy 0.296857 Eh
Thermal correction to Gibbs Free Energy 0.219851 Eh
Sum of electronic and zero-point Energies -3735.466240 Eh
Sum of electronic and thermal Energies -3735.445990 Eh
Sum of electronic and thermal Enthalpies -3735.445046 Eh
Sum of electronic and thermal Free Energies -3735.522052 Eh

Spin

S^2

S**2 before annihilation = 0.7517

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3254 0.0008 0.0028 10.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0416 -142.1360 -142.3633 0.0014 0.0463 0.0874

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