GENERAL INFO

Title: 000184501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 O 5
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: -1854.05401166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2925 -1.5031 -2.5216 2.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9274 -142.3548 -127.1200 4.4787 6.2166 -6.9596

JOB |

Energies

Energy Value Units
SCF Done: -1854.05394799 Eh
Zero-point correction 0.266250 Eh
Thermal correction to Energy 0.288695 Eh
Thermal correction to Enthalpy 0.289639 Eh
Thermal correction to Gibbs Free Energy 0.210572 Eh
Sum of electronic and zero-point Energies -1853.787698 Eh
Sum of electronic and thermal Energies -1853.765253 Eh
Sum of electronic and thermal Enthalpies -1853.764309 Eh
Sum of electronic and thermal Free Energies -1853.843376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5850 -1.1941 -2.1822 2.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1806 -132.6779 -145.3650 -6.1361 -1.3790 -2.6550

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