GENERAL INFO

Title: gas_sp2_add_pdph32_c_cis_B3LYPb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21298
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H11BrP2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -3617.34987439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 1.6679 0.3149 1.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2083 -100.3262 -97.1157 -5.0817 -1.2062 -1.2605

JOB |

Energies

Energy Value Units
SCF Done: -3617.34987439 Eh
Zero-point correction 0.144802 Eh
Thermal correction to Energy 0.160610 Eh
Thermal correction to Enthalpy 0.161554 Eh
Thermal correction to Gibbs Free Energy 0.088824 Eh
Sum of electronic and zero-point Energies -3617.205072 Eh
Sum of electronic and thermal Energies -3617.189264 Eh
Sum of electronic and thermal Enthalpies -3617.188320 Eh
Sum of electronic and thermal Free Energies -3617.261050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 1.6679 0.3149 1.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2082 -100.3262 -97.1157 -5.0817 -1.2062 -1.2605

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