GENERAL INFO

Title: 000219210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2
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: -1031.36528555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8833 0.2063 -1.5200 5.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1043 -88.8841 -95.0331 6.9842 -9.6644 -3.8380

JOB |

Energies

Energy Value Units
SCF Done: -1031.36531405 Eh
Zero-point correction 0.177412 Eh
Thermal correction to Energy 0.189781 Eh
Thermal correction to Enthalpy 0.190725 Eh
Thermal correction to Gibbs Free Energy 0.136809 Eh
Sum of electronic and zero-point Energies -1031.187902 Eh
Sum of electronic and thermal Energies -1031.175533 Eh
Sum of electronic and thermal Enthalpies -1031.174589 Eh
Sum of electronic and thermal Free Energies -1031.228505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8770 0.9867 -1.2021 5.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3270 -86.9810 -96.9121 10.3582 -3.8095 1.5462

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