GENERAL INFO

Title: 000031761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 7 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: -1151.04449704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5885 -2.6399 -1.2520 4.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5825 -93.0127 -95.5531 -17.7724 -1.4791 3.2551

JOB |

Energies

Energy Value Units
SCF Done: -1151.04444883 Eh
Zero-point correction 0.162773 Eh
Thermal correction to Energy 0.177187 Eh
Thermal correction to Enthalpy 0.178132 Eh
Thermal correction to Gibbs Free Energy 0.120351 Eh
Sum of electronic and zero-point Energies -1150.881676 Eh
Sum of electronic and thermal Energies -1150.867261 Eh
Sum of electronic and thermal Enthalpies -1150.866317 Eh
Sum of electronic and thermal Free Energies -1150.924097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4189 -2.7532 1.4643 4.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8206 -92.4906 -94.2840 18.7101 -3.4672 -3.5331

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