GENERAL INFO

Title: /vacuum/complexes pme3cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cr 1 O 3 P 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -773.858386903 Eh
Zero-point correction 0.125465 Eh
Thermal correction to Energy 0.137467 Eh
Thermal correction to Enthalpy 0.138412 Eh
Thermal correction to Gibbs Free Energy 0.086849 Eh
Sum of electronic and zero-point Energies -773.732922 Eh
Sum of electronic and thermal Energies -773.720920 Eh
Sum of electronic and thermal Enthalpies -773.719975 Eh
Sum of electronic and thermal Free Energies -773.771538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5821 0.0001 -0.0049 8.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4033 -67.5478 -67.5414 0.0008 -0.0174 0.0001

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