GENERAL INFO

Title: 000162327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1133.10448348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0767 1.6562 -2.3613 2.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7440 -114.4171 -116.8907 5.5820 -10.0165 14.3686

JOB |

Energies

Energy Value Units
SCF Done: -1133.10453230 Eh
Zero-point correction 0.275325 Eh
Thermal correction to Energy 0.291281 Eh
Thermal correction to Enthalpy 0.292225 Eh
Thermal correction to Gibbs Free Energy 0.230488 Eh
Sum of electronic and zero-point Energies -1132.829207 Eh
Sum of electronic and thermal Energies -1132.813252 Eh
Sum of electronic and thermal Enthalpies -1132.812308 Eh
Sum of electronic and thermal Free Energies -1132.874044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9367 -0.4263 2.0960 2.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0151 -101.1783 -112.8480 2.5508 14.7982 -5.2730

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