GENERAL INFO

Title: 000023334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 3
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: -1628.15039992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2778 -0.5083 -4.0918 5.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8425 -142.5035 -125.3014 -3.3808 -10.5839 8.4132

JOB |

Energies

Energy Value Units
SCF Done: -1628.15034336 Eh
Zero-point correction 0.308336 Eh
Thermal correction to Energy 0.328474 Eh
Thermal correction to Enthalpy 0.329419 Eh
Thermal correction to Gibbs Free Energy 0.256156 Eh
Sum of electronic and zero-point Energies -1627.842007 Eh
Sum of electronic and thermal Energies -1627.821869 Eh
Sum of electronic and thermal Enthalpies -1627.820925 Eh
Sum of electronic and thermal Free Energies -1627.894188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4202 2.6380 3.0143 5.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6612 -141.9906 -124.4664 -4.0410 -7.9158 9.5643

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