GENERAL INFO

Title: 000249249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153477
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: -1515.42671345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6786 1.3012 1.0396 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9360 -123.1935 -106.0958 5.3837 -0.3592 -11.3540

JOB |

Energies

Energy Value Units
SCF Done: -1515.42674951 Eh
Zero-point correction 0.246117 Eh
Thermal correction to Energy 0.263166 Eh
Thermal correction to Enthalpy 0.264110 Eh
Thermal correction to Gibbs Free Energy 0.198363 Eh
Sum of electronic and zero-point Energies -1515.180633 Eh
Sum of electronic and thermal Energies -1515.163583 Eh
Sum of electronic and thermal Enthalpies -1515.162639 Eh
Sum of electronic and thermal Free Energies -1515.228387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6893 1.2849 1.0330 3.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0384 -122.9236 -107.4222 5.6218 -0.6358 -12.3659

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