GENERAL INFO

Title: 000252970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12Cl2N4
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: -1868.84497508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4065 5.3094 -0.3457 5.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5514 -153.0637 -160.5192 17.1259 -7.3358 8.4609

JOB |

Energies

Energy Value Units
SCF Done: -1868.84493351 Eh
Zero-point correction 0.262756 Eh
Thermal correction to Energy 0.283233 Eh
Thermal correction to Enthalpy 0.284177 Eh
Thermal correction to Gibbs Free Energy 0.210275 Eh
Sum of electronic and zero-point Energies -1868.582177 Eh
Sum of electronic and thermal Energies -1868.561701 Eh
Sum of electronic and thermal Enthalpies -1868.560757 Eh
Sum of electronic and thermal Free Energies -1868.634658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1909 4.5741 -1.7320 5.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4535 -140.8085 -165.1521 10.6294 -12.1991 3.7735

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