GENERAL INFO

Title: 000151338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94439
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: -1067.48632077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5247 -0.6197 -0.3057 0.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6419 -86.5774 -88.0448 5.1654 0.8761 2.6939

JOB |

Energies

Energy Value Units
SCF Done: -1067.48635088 Eh
Zero-point correction 0.169723 Eh
Thermal correction to Energy 0.182197 Eh
Thermal correction to Enthalpy 0.183141 Eh
Thermal correction to Gibbs Free Energy 0.131017 Eh
Sum of electronic and zero-point Energies -1067.316628 Eh
Sum of electronic and thermal Energies -1067.304154 Eh
Sum of electronic and thermal Enthalpies -1067.303210 Eh
Sum of electronic and thermal Free Energies -1067.355334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4916 -0.6418 0.3150 0.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9097 -86.2017 -87.9137 -4.5160 1.3766 -2.6291

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