GENERAL INFO

Title: 000155893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 N 3 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: -1658.02349892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1079 -0.1537 0.0656 3.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7282 -125.1063 -125.0648 -2.9080 2.3879 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -1658.02347361 Eh
Zero-point correction 0.172092 Eh
Thermal correction to Energy 0.187403 Eh
Thermal correction to Enthalpy 0.188347 Eh
Thermal correction to Gibbs Free Energy 0.126818 Eh
Sum of electronic and zero-point Energies -1657.851381 Eh
Sum of electronic and thermal Energies -1657.836070 Eh
Sum of electronic and thermal Enthalpies -1657.835126 Eh
Sum of electronic and thermal Free Energies -1657.896656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1112 -0.0589 0.0042 3.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9346 -124.8165 -125.0744 3.9518 0.0301 -0.0219

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