GENERAL INFO

Title: 000185780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -1089.56513950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 4.3618 1.4811 4.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9298 -83.7340 -101.5145 -13.1681 4.2392 1.2809

JOB |

Energies

Energy Value Units
SCF Done: -1089.56518378 Eh
Zero-point correction 0.187266 Eh
Thermal correction to Energy 0.200847 Eh
Thermal correction to Enthalpy 0.201791 Eh
Thermal correction to Gibbs Free Energy 0.144192 Eh
Sum of electronic and zero-point Energies -1089.377918 Eh
Sum of electronic and thermal Energies -1089.364337 Eh
Sum of electronic and thermal Enthalpies -1089.363393 Eh
Sum of electronic and thermal Free Energies -1089.420992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0344 4.2845 1.7396 4.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7596 -78.9278 -101.2937 -12.1030 3.9370 2.2447

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