GENERAL INFO

Title: /vacuum/complexes piridinacro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 Cr 1 N 1 O 3
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: -561.037525768 Eh
Zero-point correction 0.101779 Eh
Thermal correction to Energy 0.111004 Eh
Thermal correction to Enthalpy 0.111948 Eh
Thermal correction to Gibbs Free Energy 0.065472 Eh
Sum of electronic and zero-point Energies -560.935747 Eh
Sum of electronic and thermal Energies -560.926522 Eh
Sum of electronic and thermal Enthalpies -560.925577 Eh
Sum of electronic and thermal Free Energies -560.972053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7831 0.0000 0.0023 9.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0104 -62.6251 -74.5548 0.0001 0.0634 0.0000

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