GENERAL INFO

Title: 000284887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24Cl2N2
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: -1538.40375328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1002 3.7537 2.4882 4.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4705 -128.0271 -122.2545 -3.5208 0.3690 -1.7007

JOB |

Energies

Energy Value Units
SCF Done: -1538.40345995 Eh
Zero-point correction 0.356679 Eh
Thermal correction to Energy 0.374660 Eh
Thermal correction to Enthalpy 0.375604 Eh
Thermal correction to Gibbs Free Energy 0.308951 Eh
Sum of electronic and zero-point Energies -1538.046781 Eh
Sum of electronic and thermal Energies -1538.028800 Eh
Sum of electronic and thermal Enthalpies -1538.027856 Eh
Sum of electronic and thermal Free Energies -1538.094509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5169 -3.8254 -2.1329 4.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9950 -125.5441 -121.8926 4.7755 0.1113 -0.3458

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