GENERAL INFO

Title: 000173480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 O 3
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: -1181.94201632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3094 -0.3070 -0.5570 1.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4214 -86.1627 -108.1952 -7.7664 -2.6936 2.0825

JOB |

Energies

Energy Value Units
SCF Done: -1181.94205062 Eh
Zero-point correction 0.201420 Eh
Thermal correction to Energy 0.217115 Eh
Thermal correction to Enthalpy 0.218059 Eh
Thermal correction to Gibbs Free Energy 0.156997 Eh
Sum of electronic and zero-point Energies -1181.740631 Eh
Sum of electronic and thermal Energies -1181.724936 Eh
Sum of electronic and thermal Enthalpies -1181.723991 Eh
Sum of electronic and thermal Free Energies -1181.785054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2991 0.2990 -0.5847 1.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0391 -85.6010 -108.3956 -7.5713 1.6368 -0.8580

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