GENERAL INFO

Title: gas_set_Brpdpph3cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21411
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: -3735.73654736 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1563 -0.1808 1.1137 8.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7417 -141.9267 -146.1165 0.3616 -4.8222 -0.2003

JOB |

Energies

Energy Value Units
SCF Done: -3735.73654736 Eh
Zero-point correction 0.275593 Eh
Thermal correction to Energy 0.295916 Eh
Thermal correction to Enthalpy 0.296860 Eh
Thermal correction to Gibbs Free Energy 0.218964 Eh
Sum of electronic and zero-point Energies -3735.460954 Eh
Sum of electronic and thermal Energies -3735.440631 Eh
Sum of electronic and thermal Enthalpies -3735.439687 Eh
Sum of electronic and thermal Free Energies -3735.517583 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1563 -0.1808 1.1137 8.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7417 -141.9267 -146.1165 0.3616 -4.8222 -0.2003

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