GENERAL INFO

Title: 000144641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77049
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: -1015.32677186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9340 -2.7650 0.2878 2.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8777 -95.0219 -90.7808 -0.9725 -3.9478 -2.7155

JOB |

Energies

Energy Value Units
SCF Done: -1015.32674289 Eh
Zero-point correction 0.189060 Eh
Thermal correction to Energy 0.201613 Eh
Thermal correction to Enthalpy 0.202557 Eh
Thermal correction to Gibbs Free Energy 0.148600 Eh
Sum of electronic and zero-point Energies -1015.137683 Eh
Sum of electronic and thermal Energies -1015.125130 Eh
Sum of electronic and thermal Enthalpies -1015.124186 Eh
Sum of electronic and thermal Free Energies -1015.178142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0496 0.0959 2.7369 2.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8672 -91.6707 -93.8409 -3.9459 0.3336 -2.8969

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