GENERAL INFO

Title: 000253257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1683.69388064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -2.0387 -4.1510 4.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1441 -138.3288 -130.6995 0.0028 -0.0024 11.1852

JOB |

Energies

Energy Value Units
SCF Done: -1683.69390071 Eh
Zero-point correction 0.258100 Eh
Thermal correction to Energy 0.276085 Eh
Thermal correction to Enthalpy 0.277029 Eh
Thermal correction to Gibbs Free Energy 0.207590 Eh
Sum of electronic and zero-point Energies -1683.435801 Eh
Sum of electronic and thermal Energies -1683.417816 Eh
Sum of electronic and thermal Enthalpies -1683.416872 Eh
Sum of electronic and thermal Free Energies -1683.486311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.5565 -3.8534 4.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1455 -134.1346 -133.5660 0.0025 -0.0062 12.7383

JOB |

Energies

Energy Value Units
SCF Done: -1683.69390071 Eh
Zero-point correction 0.258100 Eh
Thermal correction to Energy 0.276085 Eh
Thermal correction to Enthalpy 0.277029 Eh
Thermal correction to Gibbs Free Energy 0.207590 Eh
Sum of electronic and zero-point Energies -1683.435801 Eh
Sum of electronic and thermal Energies -1683.417816 Eh
Sum of electronic and thermal Enthalpies -1683.416872 Eh
Sum of electronic and thermal Free Energies -1683.486311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.5565 -3.8534 4.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1455 -134.1346 -133.5660 0.0025 -0.0062 12.7383

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