GENERAL INFO

Title: 000203085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120936
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: -1181.88927588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8480 -2.7543 -1.8438 5.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4943 -94.5547 -105.8262 -11.4403 -9.9163 3.4538

JOB |

Energies

Energy Value Units
SCF Done: -1181.88926747 Eh
Zero-point correction 0.198284 Eh
Thermal correction to Energy 0.214973 Eh
Thermal correction to Enthalpy 0.215917 Eh
Thermal correction to Gibbs Free Energy 0.151491 Eh
Sum of electronic and zero-point Energies -1181.690983 Eh
Sum of electronic and thermal Energies -1181.674295 Eh
Sum of electronic and thermal Enthalpies -1181.673351 Eh
Sum of electronic and thermal Free Energies -1181.737776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1089 3.6968 -1.5698 5.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1634 -89.3695 -106.5102 -12.7916 8.2018 -4.0315

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