GENERAL INFO

Title: 000223787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO3
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: -1163.51136538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4475 0.5413 2.8805 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6546 -105.9228 -101.1977 0.5054 -17.8724 0.2979

JOB |

Energies

Energy Value Units
SCF Done: -1163.51139760 Eh
Zero-point correction 0.168149 Eh
Thermal correction to Energy 0.182208 Eh
Thermal correction to Enthalpy 0.183153 Eh
Thermal correction to Gibbs Free Energy 0.124394 Eh
Sum of electronic and zero-point Energies -1163.343248 Eh
Sum of electronic and thermal Energies -1163.329189 Eh
Sum of electronic and thermal Enthalpies -1163.328245 Eh
Sum of electronic and thermal Free Energies -1163.387003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5511 -0.2269 2.7957 4.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6268 -105.5953 -99.5608 4.1957 16.5338 1.4794

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