GENERAL INFO

Title: 000231257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19Cl2N3
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: -1552.02923121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2404 3.6010 0.0033 3.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7211 -114.0722 -119.5925 0.5657 2.9067 -0.2370

JOB |

Energies

Energy Value Units
SCF Done: -1552.02919480 Eh
Zero-point correction 0.294754 Eh
Thermal correction to Energy 0.314340 Eh
Thermal correction to Enthalpy 0.315284 Eh
Thermal correction to Gibbs Free Energy 0.242958 Eh
Sum of electronic and zero-point Energies -1551.734441 Eh
Sum of electronic and thermal Energies -1551.714855 Eh
Sum of electronic and thermal Enthalpies -1551.713910 Eh
Sum of electronic and thermal Free Energies -1551.786237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6073 0.0893 -0.0002 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6680 -122.0801 -119.2721 0.2066 0.0303 -2.7757

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