GENERAL INFO

Title: 000295469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O
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: -1111.35338361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3726 -2.4820 2.2347 4.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1186 -102.6925 -102.3540 8.1642 -6.7327 -4.6335

JOB |

Energies

Energy Value Units
SCF Done: -1111.35336692 Eh
Zero-point correction 0.270270 Eh
Thermal correction to Energy 0.287843 Eh
Thermal correction to Enthalpy 0.288787 Eh
Thermal correction to Gibbs Free Energy 0.223046 Eh
Sum of electronic and zero-point Energies -1111.083097 Eh
Sum of electronic and thermal Energies -1111.065524 Eh
Sum of electronic and thermal Enthalpies -1111.064580 Eh
Sum of electronic and thermal Free Energies -1111.130321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1963 -3.5085 -0.0662 4.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0978 -98.0069 -107.0055 -10.4150 -0.1713 0.9835

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