GENERAL INFO

Title: 000224499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18Cl2N2
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: -1496.72097822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2797 0.0515 -0.1513 4.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1423 -109.1542 -114.5330 2.1099 -4.3745 -1.5669

JOB |

Energies

Energy Value Units
SCF Done: -1496.72103221 Eh
Zero-point correction 0.279093 Eh
Thermal correction to Energy 0.297148 Eh
Thermal correction to Enthalpy 0.298093 Eh
Thermal correction to Gibbs Free Energy 0.230334 Eh
Sum of electronic and zero-point Energies -1496.441939 Eh
Sum of electronic and thermal Energies -1496.423884 Eh
Sum of electronic and thermal Enthalpies -1496.422940 Eh
Sum of electronic and thermal Free Energies -1496.490699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2800 -0.0092 0.1411 4.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6383 -108.6996 -114.4377 3.7512 -2.7019 0.7095

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