GENERAL INFO

Title: /vacuum/complexes ofenoptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 O 1 P 1 Pt 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: -692.595273491 Eh
Zero-point correction 0.099244 Eh
Thermal correction to Energy 0.108205 Eh
Thermal correction to Enthalpy 0.109149 Eh
Thermal correction to Gibbs Free Energy 0.060821 Eh
Sum of electronic and zero-point Energies -692.496029 Eh
Sum of electronic and thermal Energies -692.487069 Eh
Sum of electronic and thermal Enthalpies -692.486125 Eh
Sum of electronic and thermal Free Energies -692.534452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5374 0.0074 -0.0022 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2011 -63.4218 -72.5891 -0.0183 -0.0005 0.0000

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