GENERAL INFO

Title: 000251718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154802
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: -1554.68410183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5747 -0.5643 2.1346 4.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5661 -123.6589 -119.5058 5.6929 -5.2081 13.4503

JOB |

Energies

Energy Value Units
SCF Done: -1554.68408557 Eh
Zero-point correction 0.272604 Eh
Thermal correction to Energy 0.291106 Eh
Thermal correction to Enthalpy 0.292050 Eh
Thermal correction to Gibbs Free Energy 0.220602 Eh
Sum of electronic and zero-point Energies -1554.411481 Eh
Sum of electronic and thermal Energies -1554.392980 Eh
Sum of electronic and thermal Enthalpies -1554.392036 Eh
Sum of electronic and thermal Free Energies -1554.463484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5768 1.5508 1.5657 4.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5318 -135.2018 -108.4003 8.1991 0.7530 -3.9616

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