GENERAL INFO

Title: 000070326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -974.193389225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9958 -2.5175 0.0002 3.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1781 -71.7380 -79.5261 0.5042 -0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -974.193372728 Eh
Zero-point correction 0.147093 Eh
Thermal correction to Energy 0.158720 Eh
Thermal correction to Enthalpy 0.159664 Eh
Thermal correction to Gibbs Free Energy 0.107892 Eh
Sum of electronic and zero-point Energies -974.046280 Eh
Sum of electronic and thermal Energies -974.034653 Eh
Sum of electronic and thermal Enthalpies -974.033709 Eh
Sum of electronic and thermal Free Energies -974.085481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0523 2.4487 0.0002 3.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2547 -71.5274 -79.5257 1.4448 0.0011 0.0000

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