GENERAL INFO

Title: 000221813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO
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: -1515.42906613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1085 1.2307 1.4427 2.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0270 -114.5456 -108.8470 -2.5743 -4.0272 -0.6358

JOB |

Energies

Energy Value Units
SCF Done: -1515.42906535 Eh
Zero-point correction 0.245151 Eh
Thermal correction to Energy 0.262262 Eh
Thermal correction to Enthalpy 0.263206 Eh
Thermal correction to Gibbs Free Energy 0.196687 Eh
Sum of electronic and zero-point Energies -1515.183915 Eh
Sum of electronic and thermal Energies -1515.166803 Eh
Sum of electronic and thermal Enthalpies -1515.165859 Eh
Sum of electronic and thermal Free Energies -1515.232379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0986 -1.3230 1.3667 2.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5544 -115.3453 -109.7346 -2.8617 3.8083 1.1217

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