GENERAL INFO

Title: 000184914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 4 N 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: -2392.26047713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0561 0.9037 0.0004 2.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6825 -132.8885 -121.9618 -0.2248 -0.0022 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -2392.26048015 Eh
Zero-point correction 0.137566 Eh
Thermal correction to Energy 0.153016 Eh
Thermal correction to Enthalpy 0.153960 Eh
Thermal correction to Gibbs Free Energy 0.092754 Eh
Sum of electronic and zero-point Energies -2392.122914 Eh
Sum of electronic and thermal Energies -2392.107465 Eh
Sum of electronic and thermal Enthalpies -2392.106520 Eh
Sum of electronic and thermal Free Energies -2392.167726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0747 -0.8596 0.0009 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0894 -132.6703 -121.9618 0.1486 0.0051 0.0159

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