GENERAL INFO

Title: 000020394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14889
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: -900.003702573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7532 1.9738 -1.3307 3.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9230 -69.3549 -80.2535 -2.9756 7.8258 1.4290

JOB |

Energies

Energy Value Units
SCF Done: -900.003706539 Eh
Zero-point correction 0.151581 Eh
Thermal correction to Energy 0.161139 Eh
Thermal correction to Enthalpy 0.162083 Eh
Thermal correction to Gibbs Free Energy 0.115120 Eh
Sum of electronic and zero-point Energies -899.852125 Eh
Sum of electronic and thermal Energies -899.842568 Eh
Sum of electronic and thermal Enthalpies -899.841624 Eh
Sum of electronic and thermal Free Energies -899.888586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8243 1.8690 1.3325 3.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0222 -69.2484 -79.3318 1.4761 7.4577 -0.3135

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