GENERAL INFO

Title: 000037208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 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: -1472.81678318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0851 0.9871 -0.3712 4.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1314 -97.2355 -94.1352 -7.1618 2.7110 1.4451

JOB |

Energies

Energy Value Units
SCF Done: -1472.81680718 Eh
Zero-point correction 0.166038 Eh
Thermal correction to Energy 0.179852 Eh
Thermal correction to Enthalpy 0.180796 Eh
Thermal correction to Gibbs Free Energy 0.122506 Eh
Sum of electronic and zero-point Energies -1472.650769 Eh
Sum of electronic and thermal Energies -1472.636955 Eh
Sum of electronic and thermal Enthalpies -1472.636011 Eh
Sum of electronic and thermal Free Energies -1472.694301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0184 1.2849 -0.0078 4.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0727 -97.2843 -93.5668 -7.9951 0.0181 -0.0201

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