GENERAL INFO

Title: 000185490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 1 O 1
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: -976.354315422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2858 -4.3248 -0.8922 4.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8549 -87.2799 -76.8472 -12.3927 2.5015 1.5179

JOB |

Energies

Energy Value Units
SCF Done: -976.354298839 Eh
Zero-point correction 0.178656 Eh
Thermal correction to Energy 0.189991 Eh
Thermal correction to Enthalpy 0.190935 Eh
Thermal correction to Gibbs Free Energy 0.138930 Eh
Sum of electronic and zero-point Energies -976.175643 Eh
Sum of electronic and thermal Energies -976.164308 Eh
Sum of electronic and thermal Enthalpies -976.163363 Eh
Sum of electronic and thermal Free Energies -976.215368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1821 4.0149 1.8525 4.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8730 -80.9061 -80.6975 -10.8228 -8.5235 -4.6143

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