GENERAL INFO

Title: 000007856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 1 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -591.930120382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7504 2.6818 0.0010 3.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3744 -27.8957 -28.9962 -0.0987 0.0020 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -591.930131947 Eh
Zero-point correction 0.035979 Eh
Thermal correction to Energy 0.040259 Eh
Thermal correction to Enthalpy 0.041203 Eh
Thermal correction to Gibbs Free Energy 0.008580 Eh
Sum of electronic and zero-point Energies -591.894153 Eh
Sum of electronic and thermal Energies -591.889873 Eh
Sum of electronic and thermal Enthalpies -591.888929 Eh
Sum of electronic and thermal Free Energies -591.921552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4356 2.8628 0.0008 3.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9095 -27.8062 -28.9961 -2.5509 -0.0002 0.0013

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