GENERAL INFO

Title: 000007545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -977.303209402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2227 2.9735 -0.0205 3.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8043 -82.6677 -92.6245 6.9614 -3.4165 4.1616

JOB |

Energies

Energy Value Units
SCF Done: -977.303195352 Eh
Zero-point correction 0.185206 Eh
Thermal correction to Energy 0.196845 Eh
Thermal correction to Enthalpy 0.197789 Eh
Thermal correction to Gibbs Free Energy 0.146201 Eh
Sum of electronic and zero-point Energies -977.117989 Eh
Sum of electronic and thermal Energies -977.106350 Eh
Sum of electronic and thermal Enthalpies -977.105406 Eh
Sum of electronic and thermal Free Energies -977.156995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5586 2.8093 0.1259 3.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3850 -79.6697 -92.9277 -5.4235 -3.9559 -3.3685

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