GENERAL INFO

Title: 000048362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 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: -982.062821981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0558 1.8497 0.5804 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0404 -98.8695 -86.9596 -8.7696 -0.8383 -0.5326

JOB |

Energies

Energy Value Units
SCF Done: -982.062822150 Eh
Zero-point correction 0.272943 Eh
Thermal correction to Energy 0.288254 Eh
Thermal correction to Enthalpy 0.289198 Eh
Thermal correction to Gibbs Free Energy 0.227450 Eh
Sum of electronic and zero-point Energies -981.789879 Eh
Sum of electronic and thermal Energies -981.774568 Eh
Sum of electronic and thermal Enthalpies -981.773624 Eh
Sum of electronic and thermal Free Energies -981.835372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3439 1.4025 -0.7250 2.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3501 -95.7854 -87.2694 6.9159 -1.0945 1.6806

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