GENERAL INFO

Title: /vacuum/complexes fenilomepdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1161.02535238 Eh
Zero-point correction 0.185405 Eh
Thermal correction to Energy 0.200906 Eh
Thermal correction to Enthalpy 0.201850 Eh
Thermal correction to Gibbs Free Energy 0.139465 Eh
Sum of electronic and zero-point Energies -1160.839947 Eh
Sum of electronic and thermal Energies -1160.824446 Eh
Sum of electronic and thermal Enthalpies -1160.823502 Eh
Sum of electronic and thermal Free Energies -1160.885887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1276 0.0000 -1.2137 1.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0376 -85.7162 -95.8134 0.0025 -7.2685 0.0011

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