GENERAL INFO

Title: 000152382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -855.879926866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1495 1.9740 -2.6448 6.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0020 -62.0569 -66.0386 3.8730 -0.1866 -0.9015

JOB |

Energies

Energy Value Units
SCF Done: -855.879929788 Eh
Zero-point correction 0.114303 Eh
Thermal correction to Energy 0.122939 Eh
Thermal correction to Enthalpy 0.123883 Eh
Thermal correction to Gibbs Free Energy 0.079659 Eh
Sum of electronic and zero-point Energies -855.765627 Eh
Sum of electronic and thermal Energies -855.756991 Eh
Sum of electronic and thermal Enthalpies -855.756046 Eh
Sum of electronic and thermal Free Energies -855.800271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8398 1.4090 1.1498 6.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5632 -59.7326 -65.9282 -0.2538 2.6518 -0.2602

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