GENERAL INFO

Title: 000240343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149669
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: -1163.51352248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3092 -2.7567 2.2855 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1991 -109.2969 -96.1372 -16.7003 5.8619 -5.8760

JOB |

Energies

Energy Value Units
SCF Done: -1163.51354181 Eh
Zero-point correction 0.167761 Eh
Thermal correction to Energy 0.181779 Eh
Thermal correction to Enthalpy 0.182723 Eh
Thermal correction to Gibbs Free Energy 0.124488 Eh
Sum of electronic and zero-point Energies -1163.345781 Eh
Sum of electronic and thermal Energies -1163.331763 Eh
Sum of electronic and thermal Enthalpies -1163.330819 Eh
Sum of electronic and thermal Free Energies -1163.389054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3611 -3.4341 -0.9428 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8325 -103.7456 -103.3561 17.3904 -0.0786 10.5344

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