GENERAL INFO

Title: 000088515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -954.035470317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9274 4.3649 -0.3074 5.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5246 -77.1449 -85.3389 9.3321 -0.6866 1.1326

JOB |

Energies

Energy Value Units
SCF Done: -954.035477771 Eh
Zero-point correction 0.143561 Eh
Thermal correction to Energy 0.153873 Eh
Thermal correction to Enthalpy 0.154817 Eh
Thermal correction to Gibbs Free Energy 0.105945 Eh
Sum of electronic and zero-point Energies -953.891916 Eh
Sum of electronic and thermal Energies -953.881605 Eh
Sum of electronic and thermal Enthalpies -953.880661 Eh
Sum of electronic and thermal Free Energies -953.929533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9731 4.3086 0.5595 5.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9174 -76.7301 -85.5151 -7.1785 -0.9370 -1.0617

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