GENERAL INFO

Title: 000292793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO
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: -1628.40023677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8892 1.0790 1.5473 2.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7065 -128.1112 -118.8320 3.2945 5.7836 -4.6677

JOB |

Energies

Energy Value Units
SCF Done: -1628.40018149 Eh
Zero-point correction 0.240845 Eh
Thermal correction to Energy 0.257546 Eh
Thermal correction to Enthalpy 0.258490 Eh
Thermal correction to Gibbs Free Energy 0.192915 Eh
Sum of electronic and zero-point Energies -1628.159337 Eh
Sum of electronic and thermal Energies -1628.142635 Eh
Sum of electronic and thermal Enthalpies -1628.141691 Eh
Sum of electronic and thermal Free Energies -1628.207267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9448 1.3335 -1.2949 2.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3690 -119.1220 -128.8223 5.8953 -4.6546 3.6358

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