GENERAL INFO

Title: 000034243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -860.704506613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3876 0.1891 0.0017 3.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3135 -59.4636 -74.1149 -3.3078 -0.0731 0.3337

JOB |

Energies

Energy Value Units
SCF Done: -860.704514405 Eh
Zero-point correction 0.120220 Eh
Thermal correction to Energy 0.130040 Eh
Thermal correction to Enthalpy 0.130984 Eh
Thermal correction to Gibbs Free Energy 0.083832 Eh
Sum of electronic and zero-point Energies -860.584294 Eh
Sum of electronic and thermal Energies -860.574474 Eh
Sum of electronic and thermal Enthalpies -860.573530 Eh
Sum of electronic and thermal Free Energies -860.620683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3908 -0.1211 -0.0001 3.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2015 -59.3468 -74.1224 -2.5527 -0.0010 0.0006

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