GENERAL INFO

Title: 000246679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl2N2O
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: -1379.24609479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5992 -2.8884 -0.3330 3.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9179 -107.1901 -85.0327 3.8331 -2.2310 3.0721

JOB |

Energies

Energy Value Units
SCF Done: -1379.24605080 Eh
Zero-point correction 0.211616 Eh
Thermal correction to Energy 0.225745 Eh
Thermal correction to Enthalpy 0.226690 Eh
Thermal correction to Gibbs Free Energy 0.167571 Eh
Sum of electronic and zero-point Energies -1379.034435 Eh
Sum of electronic and thermal Energies -1379.020305 Eh
Sum of electronic and thermal Enthalpies -1379.019361 Eh
Sum of electronic and thermal Free Energies -1379.078480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6407 0.8633 -1.1001 3.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4574 -98.4381 -84.8848 10.8687 -0.3372 3.1020

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