GENERAL INFO

Title: pyc4nh-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H5Cl5NZr
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2596.76646467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7258 0.0000 0.0039 15.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1359 -145.6180 -155.2355 0.0001 0.0043 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -2596.76646467 Eh
Zero-point correction 0.096590 Eh
Thermal correction to Energy 0.112178 Eh
Thermal correction to Enthalpy 0.113122 Eh
Thermal correction to Gibbs Free Energy 0.050787 Eh
Sum of electronic and zero-point Energies -2596.669875 Eh
Sum of electronic and thermal Energies -2596.654287 Eh
Sum of electronic and thermal Enthalpies -2596.653343 Eh
Sum of electronic and thermal Free Energies -2596.715677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7258 0.0000 0.0039 15.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1359 -145.6180 -155.2355 0.0001 0.0043 0.0017

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