GENERAL INFO

Title: 000224500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19ClN2
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: -1037.34097235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2483 2.7671 -1.1752 3.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9485 -96.0324 -102.5013 6.8065 -4.0188 -2.0761

JOB |

Energies

Energy Value Units
SCF Done: -1037.34093242 Eh
Zero-point correction 0.288526 Eh
Thermal correction to Energy 0.305316 Eh
Thermal correction to Enthalpy 0.306260 Eh
Thermal correction to Gibbs Free Energy 0.242002 Eh
Sum of electronic and zero-point Energies -1037.052407 Eh
Sum of electronic and thermal Energies -1037.035617 Eh
Sum of electronic and thermal Enthalpies -1037.034672 Eh
Sum of electronic and thermal Free Energies -1037.098930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5474 -2.7540 -0.1284 3.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2804 -92.3665 -102.8326 -7.1478 1.3008 -0.6056

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