GENERAL INFO

Title: 000014353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9363
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: -1054.63598176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0337 -0.8266 -0.0325 0.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5769 -104.4257 -105.1810 -0.6084 0.1711 3.7539

JOB |

Energies

Energy Value Units
SCF Done: -1054.63598847 Eh
Zero-point correction 0.220816 Eh
Thermal correction to Energy 0.233778 Eh
Thermal correction to Enthalpy 0.234723 Eh
Thermal correction to Gibbs Free Energy 0.179970 Eh
Sum of electronic and zero-point Energies -1054.415173 Eh
Sum of electronic and thermal Energies -1054.402210 Eh
Sum of electronic and thermal Enthalpies -1054.401266 Eh
Sum of electronic and thermal Free Energies -1054.456019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8267 -0.0021 -0.0455 0.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7963 -90.5502 -105.0643 0.0086 3.7694 -0.0061

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