GENERAL INFO

Title: 000262937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O3
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: -1143.85758611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6516 -8.9043 0.0013 8.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5525 -91.6814 -98.2956 -1.3369 0.0019 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1143.85756644 Eh
Zero-point correction 0.195151 Eh
Thermal correction to Energy 0.210821 Eh
Thermal correction to Enthalpy 0.211765 Eh
Thermal correction to Gibbs Free Energy 0.151797 Eh
Sum of electronic and zero-point Energies -1143.662415 Eh
Sum of electronic and thermal Energies -1143.646745 Eh
Sum of electronic and thermal Enthalpies -1143.645801 Eh
Sum of electronic and thermal Free Energies -1143.705770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1685 8.8514 0.0013 8.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4924 -88.8788 -98.2946 1.2852 -0.0025 0.0020

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