GENERAL INFO

Title: gas_set1_PhBrpdpf32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C6H5BrF6P2Pd
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4212.95411159 Eh

Spin

S^2

S**2 before annihilation = 2.0107

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7644 0.9994 0.1179 2.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1789 -136.6306 -126.4502 -3.8921 -0.4076 -0.9024

JOB |

Energies

Energy Value Units
SCF Done: -4212.95411159 Eh
Zero-point correction 0.107826 Eh
Thermal correction to Energy 0.128599 Eh
Thermal correction to Enthalpy 0.129543 Eh
Thermal correction to Gibbs Free Energy 0.042499 Eh
Sum of electronic and zero-point Energies -4212.846286 Eh
Sum of electronic and thermal Energies -4212.825513 Eh
Sum of electronic and thermal Enthalpies -4212.824568 Eh
Sum of electronic and thermal Free Energies -4212.911613 Eh

Spin

S^2

S**2 before annihilation = 2.0107

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7644 0.9994 0.1179 2.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1789 -136.6306 -126.4502 -3.8921 -0.4076 -0.9024

JOB |

Energies

Energy Value Units
SCF Done: -4213.03754841 Eh
Zero-point correction 0.110175 Eh
Thermal correction to Energy 0.129776 Eh
Thermal correction to Enthalpy 0.130720 Eh
Thermal correction to Gibbs Free Energy 0.052042 Eh
Sum of electronic and zero-point Energies -4212.927373 Eh
Sum of electronic and thermal Energies -4212.907772 Eh
Sum of electronic and thermal Enthalpies -4212.906828 Eh
Sum of electronic and thermal Free Energies -4212.985506 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4330 1.3231 0.0028 5.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2697 -140.4234 -125.5320 0.4734 -0.1598 0.3874

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