GENERAL INFO

Title: /vacuum/complexes chch2niph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 Ni 1 P 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -592.103804874 Eh
Zero-point correction 0.065540 Eh
Thermal correction to Energy 0.072957 Eh
Thermal correction to Enthalpy 0.073901 Eh
Thermal correction to Gibbs Free Energy 0.032428 Eh
Sum of electronic and zero-point Energies -592.038265 Eh
Sum of electronic and thermal Energies -592.030848 Eh
Sum of electronic and thermal Enthalpies -592.029904 Eh
Sum of electronic and thermal Free Energies -592.071377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2823 -0.6840 0.0000 3.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6661 -49.7954 -52.4182 -1.6261 0.0000 0.0000

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