GENERAL INFO

Title: 000080782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -900.222202117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7880 -1.5260 0.0016 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4943 -61.7074 -76.3446 7.2133 0.0028 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -900.222193834 Eh
Zero-point correction 0.164471 Eh
Thermal correction to Energy 0.176060 Eh
Thermal correction to Enthalpy 0.177004 Eh
Thermal correction to Gibbs Free Energy 0.127350 Eh
Sum of electronic and zero-point Energies -900.057722 Eh
Sum of electronic and thermal Energies -900.046134 Eh
Sum of electronic and thermal Enthalpies -900.045190 Eh
Sum of electronic and thermal Free Energies -900.094844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0202 0.9904 -0.0016 3.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3799 -58.8733 -76.3438 -5.2286 -0.0049 -0.0054

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