GENERAL INFO

Title: 000078694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 4 N 1 O 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: -2160.57419489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.2515 -0.0003 6.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7382 -91.8364 -89.7150 -0.0002 0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2160.57419489 Eh
Zero-point correction 0.052594 Eh
Thermal correction to Energy 0.063217 Eh
Thermal correction to Enthalpy 0.064161 Eh
Thermal correction to Gibbs Free Energy 0.014545 Eh
Sum of electronic and zero-point Energies -2160.521601 Eh
Sum of electronic and thermal Energies -2160.510978 Eh
Sum of electronic and thermal Enthalpies -2160.510034 Eh
Sum of electronic and thermal Free Energies -2160.559650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.2515 -0.0003 6.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7382 -93.2146 -89.7150 -0.0002 -0.0003 0.0005

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