GENERAL INFO

Title: 000180009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1240.02983013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1472 -4.9325 1.0672 5.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2599 -128.4438 -119.3630 -1.6194 -0.2903 2.4391

JOB |

Energies

Energy Value Units
SCF Done: -1240.02977776 Eh
Zero-point correction 0.317742 Eh
Thermal correction to Energy 0.339154 Eh
Thermal correction to Enthalpy 0.340098 Eh
Thermal correction to Gibbs Free Energy 0.264290 Eh
Sum of electronic and zero-point Energies -1239.712036 Eh
Sum of electronic and thermal Energies -1239.690624 Eh
Sum of electronic and thermal Enthalpies -1239.689679 Eh
Sum of electronic and thermal Free Energies -1239.765488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1619 -5.1321 0.6493 5.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0371 -126.2334 -119.0233 4.0103 0.0516 1.4674

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