GENERAL INFO

Title: 000143703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 N 2
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: -1646.53720408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 -2.2553 0.0057 2.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5742 -131.5376 -119.2944 0.0140 6.8238 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1646.53730998 Eh
Zero-point correction 0.256839 Eh
Thermal correction to Energy 0.275324 Eh
Thermal correction to Enthalpy 0.276268 Eh
Thermal correction to Gibbs Free Energy 0.205448 Eh
Sum of electronic and zero-point Energies -1646.280471 Eh
Sum of electronic and thermal Energies -1646.261986 Eh
Sum of electronic and thermal Enthalpies -1646.261042 Eh
Sum of electronic and thermal Free Energies -1646.331862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 2.2543 0.0056 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0433 -130.0537 -117.8222 -0.0044 -1.1590 0.0278

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