GENERAL INFO

Title: 000181507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 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: -1088.35172205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1261 -0.2555 -0.0175 4.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4818 -100.7502 -93.1389 1.0801 0.5146 -6.4468

JOB |

Energies

Energy Value Units
SCF Done: -1088.35172268 Eh
Zero-point correction 0.163502 Eh
Thermal correction to Energy 0.176282 Eh
Thermal correction to Enthalpy 0.177227 Eh
Thermal correction to Gibbs Free Energy 0.123037 Eh
Sum of electronic and zero-point Energies -1088.188221 Eh
Sum of electronic and thermal Energies -1088.175440 Eh
Sum of electronic and thermal Enthalpies -1088.174496 Eh
Sum of electronic and thermal Free Energies -1088.228686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1299 0.1812 0.0099 4.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2633 -100.4777 -93.4416 -0.8510 -0.3954 -6.6253

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