GENERAL INFO

Title: 000077974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -900.005269815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0907 2.6767 -0.1017 4.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7063 -70.0563 -80.1082 -7.1553 0.3270 -0.3961

JOB |

Energies

Energy Value Units
SCF Done: -900.005260234 Eh
Zero-point correction 0.150259 Eh
Thermal correction to Energy 0.160238 Eh
Thermal correction to Enthalpy 0.161182 Eh
Thermal correction to Gibbs Free Energy 0.114229 Eh
Sum of electronic and zero-point Energies -899.855001 Eh
Sum of electronic and thermal Energies -899.845022 Eh
Sum of electronic and thermal Enthalpies -899.844078 Eh
Sum of electronic and thermal Free Energies -899.891031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2178 2.4737 0.0019 4.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2761 -69.2174 -80.1238 -5.8201 0.0075 -0.0020

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