GENERAL INFO

Title: 000058348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1344.47870975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.2639 4.5323 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9469 -88.4388 -96.1664 2.8567 -0.1322 -0.4428

JOB |

Energies

Energy Value Units
SCF Done: -1344.47875715 Eh
Zero-point correction 0.256214 Eh
Thermal correction to Energy 0.272150 Eh
Thermal correction to Enthalpy 0.273095 Eh
Thermal correction to Gibbs Free Energy 0.209215 Eh
Sum of electronic and zero-point Energies -1344.222543 Eh
Sum of electronic and thermal Energies -1344.206607 Eh
Sum of electronic and thermal Enthalpies -1344.205663 Eh
Sum of electronic and thermal Free Energies -1344.269542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 4.5402 0.0018 4.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7929 -91.7303 -89.5677 -0.0150 -5.6284 0.0077

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