GENERAL INFO

Title: 000083055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 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: -1030.41340209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4041 -1.8765 -0.1093 5.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8223 -91.2108 -89.6205 -5.1835 -0.1403 -0.1752

JOB |

Energies

Energy Value Units
SCF Done: -1030.41340971 Eh
Zero-point correction 0.169507 Eh
Thermal correction to Energy 0.181906 Eh
Thermal correction to Enthalpy 0.182850 Eh
Thermal correction to Gibbs Free Energy 0.129992 Eh
Sum of electronic and zero-point Energies -1030.243903 Eh
Sum of electronic and thermal Energies -1030.231504 Eh
Sum of electronic and thermal Enthalpies -1030.230560 Eh
Sum of electronic and thermal Free Energies -1030.283418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3424 -2.0485 0.0051 5.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4887 -90.9441 -89.6054 6.2227 -0.0276 -0.0397

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