GENERAL INFO

Title: 000118364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1054.62196017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2055 -0.8431 0.2594 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2132 -87.7155 -106.2792 -6.2264 0.5071 1.2145

JOB |

Energies

Energy Value Units
SCF Done: -1054.62196077 Eh
Zero-point correction 0.220896 Eh
Thermal correction to Energy 0.233596 Eh
Thermal correction to Enthalpy 0.234540 Eh
Thermal correction to Gibbs Free Energy 0.181338 Eh
Sum of electronic and zero-point Energies -1054.401064 Eh
Sum of electronic and thermal Energies -1054.388365 Eh
Sum of electronic and thermal Enthalpies -1054.387421 Eh
Sum of electronic and thermal Free Energies -1054.440622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2759 0.6422 -0.2277 2.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4485 -86.6643 -106.2341 3.9407 -0.4226 1.2778

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