GENERAL INFO

Title: /vacuum/complexes ofenopdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 11 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: -1044.67972901 Eh
Zero-point correction 0.135004 Eh
Thermal correction to Energy 0.147783 Eh
Thermal correction to Enthalpy 0.148727 Eh
Thermal correction to Gibbs Free Energy 0.092949 Eh
Sum of electronic and zero-point Energies -1044.544725 Eh
Sum of electronic and thermal Energies -1044.531946 Eh
Sum of electronic and thermal Enthalpies -1044.531002 Eh
Sum of electronic and thermal Free Energies -1044.586780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3243 0.4206 0.0002 0.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3444 -59.3386 -68.6995 7.7026 0.0000 -0.0003

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