GENERAL INFO

Title: 000002783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 2 N 2 O 1
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: -1571.89414971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7753 -1.1320 2.7666 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3427 -116.1331 -125.7479 -6.0288 -0.7155 2.4916

JOB |

Energies

Energy Value Units
SCF Done: -1571.89412814 Eh
Zero-point correction 0.282426 Eh
Thermal correction to Energy 0.301550 Eh
Thermal correction to Enthalpy 0.302495 Eh
Thermal correction to Gibbs Free Energy 0.233010 Eh
Sum of electronic and zero-point Energies -1571.611702 Eh
Sum of electronic and thermal Energies -1571.592578 Eh
Sum of electronic and thermal Enthalpies -1571.591634 Eh
Sum of electronic and thermal Free Energies -1571.661118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8236 -2.1814 -1.9762 4.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2312 -120.3158 -122.0459 4.9643 -2.7776 -5.2255

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