GENERAL INFO

Title: 000222642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O5
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: -1409.54764532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9117 -0.4598 0.8282 2.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4199 -120.4763 -131.4393 15.8582 -7.6753 -0.6399

JOB |

Energies

Energy Value Units
SCF Done: -1409.54761053 Eh
Zero-point correction 0.243027 Eh
Thermal correction to Energy 0.263022 Eh
Thermal correction to Enthalpy 0.263966 Eh
Thermal correction to Gibbs Free Energy 0.189803 Eh
Sum of electronic and zero-point Energies -1409.304583 Eh
Sum of electronic and thermal Energies -1409.284588 Eh
Sum of electronic and thermal Enthalpies -1409.283644 Eh
Sum of electronic and thermal Free Energies -1409.357808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7976 -1.1492 -0.0191 2.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0732 -132.7682 -119.5005 13.5102 10.5535 3.4558

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