GENERAL INFO

Title: 000078745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -979.658225707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2464 -0.2386 0.8070 3.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5099 -80.8117 -94.9534 0.7792 -2.1182 -0.6257

JOB |

Energies

Energy Value Units
SCF Done: -979.658225061 Eh
Zero-point correction 0.228734 Eh
Thermal correction to Energy 0.241690 Eh
Thermal correction to Enthalpy 0.242634 Eh
Thermal correction to Gibbs Free Energy 0.188698 Eh
Sum of electronic and zero-point Energies -979.429491 Eh
Sum of electronic and thermal Energies -979.416535 Eh
Sum of electronic and thermal Enthalpies -979.415591 Eh
Sum of electronic and thermal Free Energies -979.469527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2521 0.2221 0.7887 3.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5421 -80.8234 -94.9932 0.9107 2.3212 0.7304

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