GENERAL INFO

Title: 000211462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2N
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: -1441.44458150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 0.1389 2.6527 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6603 -114.8933 -100.6176 14.9528 2.0033 1.0662

JOB |

Energies

Energy Value Units
SCF Done: -1441.44449597 Eh
Zero-point correction 0.262937 Eh
Thermal correction to Energy 0.279699 Eh
Thermal correction to Enthalpy 0.280643 Eh
Thermal correction to Gibbs Free Energy 0.215593 Eh
Sum of electronic and zero-point Energies -1441.181559 Eh
Sum of electronic and thermal Energies -1441.164797 Eh
Sum of electronic and thermal Enthalpies -1441.163853 Eh
Sum of electronic and thermal Free Energies -1441.228903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1488 -0.1305 2.6584 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4069 -100.3731 -99.6679 11.0074 1.2404 -2.6815

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