GENERAL INFO

Title: 000097254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62597
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: -1441.44514359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7123 0.0477 0.3782 2.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2285 -121.5681 -104.0520 -0.8939 -0.8052 -4.3740

JOB |

Energies

Energy Value Units
SCF Done: -1441.44513609 Eh
Zero-point correction 0.264424 Eh
Thermal correction to Energy 0.280924 Eh
Thermal correction to Enthalpy 0.281868 Eh
Thermal correction to Gibbs Free Energy 0.213902 Eh
Sum of electronic and zero-point Energies -1441.180713 Eh
Sum of electronic and thermal Energies -1441.164212 Eh
Sum of electronic and thermal Enthalpies -1441.163268 Eh
Sum of electronic and thermal Free Energies -1441.231234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7168 0.1587 0.3097 2.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5317 -121.2510 -104.3123 -1.1348 -1.6386 -4.7912

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