GENERAL INFO

Title: 000066757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39157
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: -900.212855229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 1.5806 -1.6140 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2801 -69.7553 -76.2344 0.5641 -10.1056 -0.1985

JOB |

Energies

Energy Value Units
SCF Done: -900.212824964 Eh
Zero-point correction 0.165634 Eh
Thermal correction to Energy 0.176520 Eh
Thermal correction to Enthalpy 0.177465 Eh
Thermal correction to Gibbs Free Energy 0.127701 Eh
Sum of electronic and zero-point Energies -900.047191 Eh
Sum of electronic and thermal Energies -900.036305 Eh
Sum of electronic and thermal Enthalpies -900.035360 Eh
Sum of electronic and thermal Free Energies -900.085124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5846 -1.3212 -1.8738 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3461 -69.1252 -76.1254 -1.1211 10.0118 0.9117

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