GENERAL INFO

Title: 000043534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 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: -1015.33170988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5024 0.5352 -0.0004 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0759 -80.3882 -100.4890 5.9159 -0.0027 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1015.33167240 Eh
Zero-point correction 0.190197 Eh
Thermal correction to Energy 0.201734 Eh
Thermal correction to Enthalpy 0.202678 Eh
Thermal correction to Gibbs Free Energy 0.152009 Eh
Sum of electronic and zero-point Energies -1015.141476 Eh
Sum of electronic and thermal Energies -1015.129939 Eh
Sum of electronic and thermal Enthalpies -1015.128994 Eh
Sum of electronic and thermal Free Energies -1015.179663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4705 0.6176 0.0004 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1747 -79.6315 -100.4885 -5.7147 -0.0026 -0.0010

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