GENERAL INFO

Title: gas_set_Brpdph3cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H3BrPPd
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

JOB |

Energies

Energy Value Units
SCF Done: -3042.53342641 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1372 3.2708 -1.2645 6.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3846 -49.1774 -51.8371 -4.4984 4.3134 -4.0088

JOB |

Energies

Energy Value Units
SCF Done: -3042.53342641 Eh
Zero-point correction 0.027710 Eh
Thermal correction to Energy 0.033840 Eh
Thermal correction to Enthalpy 0.034785 Eh
Thermal correction to Gibbs Free Energy -0.006752 Eh
Sum of electronic and zero-point Energies -3042.505716 Eh
Sum of electronic and thermal Energies -3042.499586 Eh
Sum of electronic and thermal Enthalpies -3042.498642 Eh
Sum of electronic and thermal Free Energies -3042.540179 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1372 3.2708 -1.2645 6.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3846 -49.1774 -51.8371 -4.4984 4.3134 -4.0088

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