GENERAL INFO

Title: 000084304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1004.02511569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7701 5.2821 0.0004 5.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1109 -57.6599 -70.9779 -4.9103 -0.0046 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1004.02512073 Eh
Zero-point correction 0.087880 Eh
Thermal correction to Energy 0.097971 Eh
Thermal correction to Enthalpy 0.098915 Eh
Thermal correction to Gibbs Free Energy 0.051334 Eh
Sum of electronic and zero-point Energies -1003.937241 Eh
Sum of electronic and thermal Energies -1003.927150 Eh
Sum of electronic and thermal Enthalpies -1003.926206 Eh
Sum of electronic and thermal Free Energies -1003.973786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7428 -5.7570 0.0027 5.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0104 -57.1520 -70.9780 -6.7918 0.0052 0.0008

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