GENERAL INFO

Title: 000002300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1143.62078587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9971 -0.0688 -0.3207 11.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5938 -82.6898 -99.1042 -0.1112 -0.2645 -1.1841

JOB |

Energies

Energy Value Units
SCF Done: -1143.62078068 Eh
Zero-point correction 0.182635 Eh
Thermal correction to Energy 0.195597 Eh
Thermal correction to Enthalpy 0.196541 Eh
Thermal correction to Gibbs Free Energy 0.143110 Eh
Sum of electronic and zero-point Energies -1143.438145 Eh
Sum of electronic and thermal Energies -1143.425184 Eh
Sum of electronic and thermal Enthalpies -1143.424240 Eh
Sum of electronic and thermal Free Energies -1143.477671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1613 9.1116 0.2503 11.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6432 -103.9257 -99.0815 11.5490 0.8875 1.0196

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