GENERAL INFO

Title: 000255276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClN2O5
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: -1335.82792851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3527 -1.3983 1.7893 3.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4148 -102.7455 -127.5311 -1.5929 6.3745 1.0637

JOB |

Energies

Energy Value Units
SCF Done: -1335.82785456 Eh
Zero-point correction 0.274744 Eh
Thermal correction to Energy 0.296382 Eh
Thermal correction to Enthalpy 0.297326 Eh
Thermal correction to Gibbs Free Energy 0.217545 Eh
Sum of electronic and zero-point Energies -1335.553111 Eh
Sum of electronic and thermal Energies -1335.531472 Eh
Sum of electronic and thermal Enthalpies -1335.530528 Eh
Sum of electronic and thermal Free Energies -1335.610309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3845 -1.0581 -1.9717 3.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6480 -102.8864 -126.9258 1.2207 8.8675 -1.9657

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