GENERAL INFO

Title: 000020055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 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: -993.592912923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8532 -3.8637 -1.7991 5.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9430 -72.1098 -87.3969 -10.1866 12.2580 0.4150

JOB |

Energies

Energy Value Units
SCF Done: -993.592878739 Eh
Zero-point correction 0.187270 Eh
Thermal correction to Energy 0.200802 Eh
Thermal correction to Enthalpy 0.201746 Eh
Thermal correction to Gibbs Free Energy 0.144992 Eh
Sum of electronic and zero-point Energies -993.405608 Eh
Sum of electronic and thermal Energies -993.392077 Eh
Sum of electronic and thermal Enthalpies -993.391132 Eh
Sum of electronic and thermal Free Energies -993.447887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0901 3.0599 2.7183 5.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2700 -71.1683 -82.0545 12.2226 -3.7896 2.5446

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