GENERAL INFO

Title: 000016584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 5 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: -2544.80596559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.6259 0.0000 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7837 -100.1264 -95.7542 -0.0007 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2544.80596559 Eh
Zero-point correction 0.038450 Eh
Thermal correction to Energy 0.049060 Eh
Thermal correction to Enthalpy 0.050004 Eh
Thermal correction to Gibbs Free Energy 0.000001 Eh
Sum of electronic and zero-point Energies -2544.767515 Eh
Sum of electronic and thermal Energies -2544.756905 Eh
Sum of electronic and thermal Enthalpies -2544.755961 Eh
Sum of electronic and thermal Free Energies -2544.805965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6259 0.0000 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7837 -100.5518 -95.7542 0.0001 -0.0002 0.0000

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