GENERAL INFO

Title: 000022035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1012.24649788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3928 0.9481 -0.7844 1.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6583 -77.3804 -83.5454 -4.4612 2.5697 -1.3281

JOB |

Energies

Energy Value Units
SCF Done: -1012.24653428 Eh
Zero-point correction 0.153532 Eh
Thermal correction to Energy 0.164809 Eh
Thermal correction to Enthalpy 0.165753 Eh
Thermal correction to Gibbs Free Energy 0.115941 Eh
Sum of electronic and zero-point Energies -1012.093003 Eh
Sum of electronic and thermal Energies -1012.081725 Eh
Sum of electronic and thermal Enthalpies -1012.080781 Eh
Sum of electronic and thermal Free Energies -1012.130594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3302 0.9604 0.7981 1.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1681 -78.0652 -83.4681 5.9072 2.9110 1.3181

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