GENERAL INFO

Title: 000110409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 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: -1086.05862231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4553 -4.2682 -0.0259 6.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0483 -91.5876 -88.6835 -10.1336 -9.6022 -0.9796

JOB |

Energies

Energy Value Units
SCF Done: -1086.05862066 Eh
Zero-point correction 0.131532 Eh
Thermal correction to Energy 0.144205 Eh
Thermal correction to Enthalpy 0.145150 Eh
Thermal correction to Gibbs Free Energy 0.090753 Eh
Sum of electronic and zero-point Energies -1085.927089 Eh
Sum of electronic and thermal Energies -1085.914415 Eh
Sum of electronic and thermal Enthalpies -1085.913471 Eh
Sum of electronic and thermal Free Energies -1085.967867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7723 4.7749 1.5506 6.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2312 -87.1340 -89.7776 -13.1016 7.3221 -0.4056

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