GENERAL INFO

Title: /vacuum/complexes copdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 7 O 1 P 2 Pd 1
Calculation type: Single point Structure
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -927.972049979 Eh
Zero-point correction 0.071992 Eh
Thermal correction to Energy 0.081936 Eh
Thermal correction to Enthalpy 0.082880 Eh
Thermal correction to Gibbs Free Energy 0.035082 Eh
Sum of electronic and zero-point Energies -927.900058 Eh
Sum of electronic and thermal Energies -927.890114 Eh
Sum of electronic and thermal Enthalpies -927.889170 Eh
Sum of electronic and thermal Free Energies -927.936968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.4119 0.0005 1.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0733 -51.9706 -55.9687 -0.0037 0.0006 -0.0012

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