GENERAL INFO

Title: /vacuum/complexes pme3zrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 18 O 3 P 1 Zr 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -853.583373516 Eh
Zero-point correction 0.240246 Eh
Thermal correction to Energy 0.261034 Eh
Thermal correction to Enthalpy 0.261978 Eh
Thermal correction to Gibbs Free Energy 0.184654 Eh
Sum of electronic and zero-point Energies -853.343127 Eh
Sum of electronic and thermal Energies -853.322339 Eh
Sum of electronic and thermal Enthalpies -853.321395 Eh
Sum of electronic and thermal Free Energies -853.398719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7515 0.0138 -0.0072 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1004 -73.9447 -73.9649 -0.0506 0.0330 0.0016

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