GENERAL INFO

Title: 000210321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 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: -1316.20994530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3461 -1.2092 0.5854 1.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8626 -127.6807 -126.4372 -3.2058 2.5504 1.0082

JOB |

Energies

Energy Value Units
SCF Done: -1316.21003515 Eh
Zero-point correction 0.335102 Eh
Thermal correction to Energy 0.355036 Eh
Thermal correction to Enthalpy 0.355980 Eh
Thermal correction to Gibbs Free Energy 0.286480 Eh
Sum of electronic and zero-point Energies -1315.874933 Eh
Sum of electronic and thermal Energies -1315.854999 Eh
Sum of electronic and thermal Enthalpies -1315.854055 Eh
Sum of electronic and thermal Free Energies -1315.923555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2551 -1.3081 0.5737 1.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7886 -126.9158 -126.5608 -2.4002 2.6589 0.8041

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