GENERAL INFO

Title: 000099761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 3 O 4
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: -1353.96546582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9591 -2.7532 0.8377 4.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4624 -118.1489 -125.6631 -6.9275 7.5272 12.0336

JOB |

Energies

Energy Value Units
SCF Done: -1353.96562196 Eh
Zero-point correction 0.294690 Eh
Thermal correction to Energy 0.314823 Eh
Thermal correction to Enthalpy 0.315767 Eh
Thermal correction to Gibbs Free Energy 0.243432 Eh
Sum of electronic and zero-point Energies -1353.670932 Eh
Sum of electronic and thermal Energies -1353.650799 Eh
Sum of electronic and thermal Enthalpies -1353.649855 Eh
Sum of electronic and thermal Free Energies -1353.722190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4195 -2.2793 -0.3899 4.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8702 -127.2763 -119.6664 11.0849 3.1250 -12.6811

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