GENERAL INFO

Title: 000038667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1606.51515087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8635 4.0340 -0.2052 10.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1904 -93.1511 -121.4962 10.4516 -6.3995 5.7759

JOB |

Energies

Energy Value Units
SCF Done: -1606.51513396 Eh
Zero-point correction 0.223267 Eh
Thermal correction to Energy 0.238773 Eh
Thermal correction to Enthalpy 0.239717 Eh
Thermal correction to Gibbs Free Energy 0.178467 Eh
Sum of electronic and zero-point Energies -1606.291867 Eh
Sum of electronic and thermal Energies -1606.276361 Eh
Sum of electronic and thermal Enthalpies -1606.275417 Eh
Sum of electronic and thermal Free Energies -1606.336667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1447 3.9569 -0.3299 13.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1815 -89.7706 -121.2840 9.6737 -5.0485 6.3373

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