GENERAL INFO

Title: 000141401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 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: -987.706377483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 -1.1618 0.0008 1.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9892 -69.4762 -74.1517 -1.1156 0.0030 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -987.706371238 Eh
Zero-point correction 0.088559 Eh
Thermal correction to Energy 0.098683 Eh
Thermal correction to Enthalpy 0.099627 Eh
Thermal correction to Gibbs Free Energy 0.051598 Eh
Sum of electronic and zero-point Energies -987.617812 Eh
Sum of electronic and thermal Energies -987.607689 Eh
Sum of electronic and thermal Enthalpies -987.606744 Eh
Sum of electronic and thermal Free Energies -987.654773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1850 -1.1470 0.0008 1.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0094 -69.8519 -74.1527 -6.1336 0.0031 0.0004

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