GENERAL INFO

Title: 000151339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1067.48623623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9088 -2.4661 -0.2587 2.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8473 -86.4499 -88.1656 -2.6463 1.6700 1.8431

JOB |

Energies

Energy Value Units
SCF Done: -1067.48624486 Eh
Zero-point correction 0.169703 Eh
Thermal correction to Energy 0.182160 Eh
Thermal correction to Enthalpy 0.183105 Eh
Thermal correction to Gibbs Free Energy 0.131043 Eh
Sum of electronic and zero-point Energies -1067.316542 Eh
Sum of electronic and thermal Energies -1067.304084 Eh
Sum of electronic and thermal Enthalpies -1067.303140 Eh
Sum of electronic and thermal Free Energies -1067.355202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0720 -2.3885 -0.3455 2.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3556 -85.9703 -88.1186 -1.1460 1.9662 1.7771

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