GENERAL INFO

Title: 000213764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2
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: -1533.59880982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8487 -1.9044 0.1754 7.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7474 -112.5721 -111.3246 3.4172 -7.2232 -3.2940

JOB |

Energies

Energy Value Units
SCF Done: -1533.59882642 Eh
Zero-point correction 0.263209 Eh
Thermal correction to Energy 0.280510 Eh
Thermal correction to Enthalpy 0.281454 Eh
Thermal correction to Gibbs Free Energy 0.216470 Eh
Sum of electronic and zero-point Energies -1533.335617 Eh
Sum of electronic and thermal Energies -1533.318316 Eh
Sum of electronic and thermal Enthalpies -1533.317372 Eh
Sum of electronic and thermal Free Energies -1533.382356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9144 1.2439 -1.0952 7.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8323 -109.1673 -115.0777 7.7570 1.1279 0.4196

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