GENERAL INFO

Title: 000170169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -762.584979461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3791 -0.3618 -1.6272 2.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1942 -55.5323 -53.2771 -6.2716 5.3436 -1.9185

JOB |

Energies

Energy Value Units
SCF Done: -762.584990682 Eh
Zero-point correction 0.093358 Eh
Thermal correction to Energy 0.100293 Eh
Thermal correction to Enthalpy 0.101237 Eh
Thermal correction to Gibbs Free Energy 0.060500 Eh
Sum of electronic and zero-point Energies -762.491633 Eh
Sum of electronic and thermal Energies -762.484698 Eh
Sum of electronic and thermal Enthalpies -762.483754 Eh
Sum of electronic and thermal Free Energies -762.524490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5127 -0.4160 1.4897 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7609 -56.6164 -51.9436 5.7302 5.0982 1.5663

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