GENERAL INFO

Title: 000057397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 2 N 1 O 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: -1399.08174266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1135 -0.6716 0.5067 2.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3521 -107.5721 -86.1375 -3.1411 5.0901 2.9801

JOB |

Energies

Energy Value Units
SCF Done: -1399.08174888 Eh
Zero-point correction 0.198250 Eh
Thermal correction to Energy 0.213055 Eh
Thermal correction to Enthalpy 0.213999 Eh
Thermal correction to Gibbs Free Energy 0.149893 Eh
Sum of electronic and zero-point Energies -1398.883499 Eh
Sum of electronic and thermal Energies -1398.868694 Eh
Sum of electronic and thermal Enthalpies -1398.867750 Eh
Sum of electronic and thermal Free Energies -1398.931856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2048 0.2002 -0.5235 2.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0577 -108.3752 -85.8991 -0.9020 -4.2931 3.3791

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