GENERAL INFO

Title: 000160212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102225
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: -1051.49576451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0687 -0.4758 -0.4306 1.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7334 -92.6316 -88.0424 -9.5361 -8.7025 -0.4524

JOB |

Energies

Energy Value Units
SCF Done: -1051.49576480 Eh
Zero-point correction 0.179814 Eh
Thermal correction to Energy 0.193351 Eh
Thermal correction to Enthalpy 0.194295 Eh
Thermal correction to Gibbs Free Energy 0.137480 Eh
Sum of electronic and zero-point Energies -1051.315951 Eh
Sum of electronic and thermal Energies -1051.302414 Eh
Sum of electronic and thermal Enthalpies -1051.301470 Eh
Sum of electronic and thermal Free Energies -1051.358284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0004 -0.3001 -0.6797 1.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1065 -85.9922 -96.3685 8.7231 7.4235 -0.8172

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