GENERAL INFO

Title: 000018906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Cl 1 N 5 O 2
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: -1314.23207292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -8.5410 0.0024 8.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6487 -125.9487 -121.0619 0.0052 -0.2334 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1314.23207294 Eh
Zero-point correction 0.317004 Eh
Thermal correction to Energy 0.337441 Eh
Thermal correction to Enthalpy 0.338385 Eh
Thermal correction to Gibbs Free Energy 0.264568 Eh
Sum of electronic and zero-point Energies -1313.915069 Eh
Sum of electronic and thermal Energies -1313.894632 Eh
Sum of electronic and thermal Enthalpies -1313.893688 Eh
Sum of electronic and thermal Free Energies -1313.967505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -8.5410 -0.0003 8.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6483 -124.1523 -121.0623 -0.0011 -0.2339 0.0006

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