GENERAL INFO

Title: 000182370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1531.19722611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4365 0.4507 -0.0408 3.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4365 -108.7577 -114.3597 -2.2238 -0.2480 4.0627

JOB |

Energies

Energy Value Units
SCF Done: -1531.19722817 Eh
Zero-point correction 0.221200 Eh
Thermal correction to Energy 0.235850 Eh
Thermal correction to Enthalpy 0.236795 Eh
Thermal correction to Gibbs Free Energy 0.178103 Eh
Sum of electronic and zero-point Energies -1530.976028 Eh
Sum of electronic and thermal Energies -1530.961378 Eh
Sum of electronic and thermal Enthalpies -1530.960434 Eh
Sum of electronic and thermal Free Energies -1531.019125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4505 0.3290 -0.0151 3.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7092 -109.0323 -114.0487 -2.6608 -0.1091 4.2745

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