GENERAL INFO

Title: 000082612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 N 2
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: -1071.85468147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6658 -1.0610 -0.6798 1.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2108 -97.9128 -96.6748 -15.3934 3.4074 2.2025

JOB |

Energies

Energy Value Units
SCF Done: -1071.85463204 Eh
Zero-point correction 0.228973 Eh
Thermal correction to Energy 0.243981 Eh
Thermal correction to Enthalpy 0.244925 Eh
Thermal correction to Gibbs Free Energy 0.185104 Eh
Sum of electronic and zero-point Energies -1071.625659 Eh
Sum of electronic and thermal Energies -1071.610651 Eh
Sum of electronic and thermal Enthalpies -1071.609707 Eh
Sum of electronic and thermal Free Energies -1071.669528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5214 -0.2394 1.3049 1.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6360 -99.0539 -96.9730 13.1095 -5.3440 1.8234

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