GENERAL INFO

Title: 000014513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 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: -1277.73781061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1104 0.0003 0.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4621 -58.5043 -62.8624 -0.0007 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1277.73781061 Eh
Zero-point correction 0.047607 Eh
Thermal correction to Energy 0.055563 Eh
Thermal correction to Enthalpy 0.056507 Eh
Thermal correction to Gibbs Free Energy 0.013687 Eh
Sum of electronic and zero-point Energies -1277.690203 Eh
Sum of electronic and thermal Energies -1277.682248 Eh
Sum of electronic and thermal Enthalpies -1277.681304 Eh
Sum of electronic and thermal Free Energies -1277.724124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1104 -0.0003 0.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4622 -58.4066 -62.8624 0.0001 0.0000 -0.0001

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