GENERAL INFO

Title: 000274253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O4
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: -1333.06429116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5403 -4.7272 -0.0986 5.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8472 -112.5075 -119.6607 24.8020 -0.1004 0.7560

JOB |

Energies

Energy Value Units
SCF Done: -1333.06425966 Eh
Zero-point correction 0.215636 Eh
Thermal correction to Energy 0.233135 Eh
Thermal correction to Enthalpy 0.234079 Eh
Thermal correction to Gibbs Free Energy 0.169051 Eh
Sum of electronic and zero-point Energies -1332.848624 Eh
Sum of electronic and thermal Energies -1332.831125 Eh
Sum of electronic and thermal Enthalpies -1332.830181 Eh
Sum of electronic and thermal Free Energies -1332.895209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0577 4.4097 -0.1060 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3400 -108.2204 -119.7260 -24.4624 0.9866 0.5857

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