GENERAL INFO

Title: 000285770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl2NO
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: -1554.64366413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3000 1.7621 -1.0069 2.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0593 -121.6087 -105.7569 -10.7507 5.5212 11.7834

JOB |

Energies

Energy Value Units
SCF Done: -1554.64371834 Eh
Zero-point correction 0.273068 Eh
Thermal correction to Energy 0.291310 Eh
Thermal correction to Enthalpy 0.292254 Eh
Thermal correction to Gibbs Free Energy 0.222063 Eh
Sum of electronic and zero-point Energies -1554.370651 Eh
Sum of electronic and thermal Energies -1554.352408 Eh
Sum of electronic and thermal Enthalpies -1554.351464 Eh
Sum of electronic and thermal Free Energies -1554.421656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3248 1.6527 -1.1493 2.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0227 -119.4072 -107.8873 -11.1679 7.0478 12.9441

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