GENERAL INFO

Title: 000086187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 2 N 1 O 3
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: -1626.41799998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8630 -1.2525 -1.1686 5.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4670 -115.1736 -108.8757 6.1254 1.5300 3.0348

JOB |

Energies

Energy Value Units
SCF Done: -1626.41794262 Eh
Zero-point correction 0.224440 Eh
Thermal correction to Energy 0.241653 Eh
Thermal correction to Enthalpy 0.242597 Eh
Thermal correction to Gibbs Free Energy 0.177086 Eh
Sum of electronic and zero-point Energies -1626.193502 Eh
Sum of electronic and thermal Energies -1626.176290 Eh
Sum of electronic and thermal Enthalpies -1626.175345 Eh
Sum of electronic and thermal Free Energies -1626.240857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6058 -1.8663 -1.3742 5.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0454 -114.2047 -108.8696 4.8976 0.9566 3.3330

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