GENERAL INFO

Title: 000066760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 3
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: -854.718949818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4749 -0.7158 -0.0002 1.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5626 -62.6805 -66.3767 4.8620 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -854.718939685 Eh
Zero-point correction 0.094489 Eh
Thermal correction to Energy 0.101704 Eh
Thermal correction to Enthalpy 0.102648 Eh
Thermal correction to Gibbs Free Energy 0.062026 Eh
Sum of electronic and zero-point Energies -854.624450 Eh
Sum of electronic and thermal Energies -854.617236 Eh
Sum of electronic and thermal Enthalpies -854.616292 Eh
Sum of electronic and thermal Free Energies -854.656913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5125 0.6333 0.0002 1.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8414 -62.0630 -66.3768 -4.6527 0.0006 0.0000

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