GENERAL INFO

Title: 000148310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 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: -1441.45466420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8321 0.7220 -2.3552 2.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7229 -118.1108 -101.5899 8.9151 -7.0149 0.6347

JOB |

Energies

Energy Value Units
SCF Done: -1441.45455600 Eh
Zero-point correction 0.263031 Eh
Thermal correction to Energy 0.279913 Eh
Thermal correction to Enthalpy 0.280858 Eh
Thermal correction to Gibbs Free Energy 0.215765 Eh
Sum of electronic and zero-point Energies -1441.191525 Eh
Sum of electronic and thermal Energies -1441.174643 Eh
Sum of electronic and thermal Enthalpies -1441.173698 Eh
Sum of electronic and thermal Free Energies -1441.238791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 1.6086 2.0204 2.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0775 -102.1494 -101.8853 -12.4319 0.6215 7.3437

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