GENERAL INFO

Title: 000245476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl2NO
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: -1627.23543759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4610 1.8490 -0.0017 3.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7182 -122.3517 -127.3016 5.0180 -0.0047 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1627.23537607 Eh
Zero-point correction 0.218811 Eh
Thermal correction to Energy 0.234685 Eh
Thermal correction to Enthalpy 0.235630 Eh
Thermal correction to Gibbs Free Energy 0.174426 Eh
Sum of electronic and zero-point Energies -1627.016565 Eh
Sum of electronic and thermal Energies -1627.000691 Eh
Sum of electronic and thermal Enthalpies -1626.999747 Eh
Sum of electronic and thermal Free Energies -1627.060950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5832 1.6747 0.0000 3.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5298 -123.4225 -127.3013 4.7244 -0.0005 0.0001

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