GENERAL INFO

Title: 000082037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1051.41242587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8354 2.2112 -1.8996 4.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2654 -83.0801 -91.2336 -9.0974 10.6753 -4.7286

JOB |

Energies

Energy Value Units
SCF Done: -1051.41240750 Eh
Zero-point correction 0.177144 Eh
Thermal correction to Energy 0.191939 Eh
Thermal correction to Enthalpy 0.192884 Eh
Thermal correction to Gibbs Free Energy 0.133566 Eh
Sum of electronic and zero-point Energies -1051.235263 Eh
Sum of electronic and thermal Energies -1051.220468 Eh
Sum of electronic and thermal Enthalpies -1051.219524 Eh
Sum of electronic and thermal Free Energies -1051.278842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8327 -1.7424 -2.3421 4.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0031 -82.6452 -91.6940 -6.7591 -11.8165 6.1463

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