GENERAL INFO

Title: 000184137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1237.71226990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7049 -3.1613 -3.2267 5.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6170 -110.9408 -115.7521 -16.2745 -11.3267 -0.4657

JOB |

Energies

Energy Value Units
SCF Done: -1237.71224833 Eh
Zero-point correction 0.277793 Eh
Thermal correction to Energy 0.296259 Eh
Thermal correction to Enthalpy 0.297203 Eh
Thermal correction to Gibbs Free Energy 0.226703 Eh
Sum of electronic and zero-point Energies -1237.434455 Eh
Sum of electronic and thermal Energies -1237.415989 Eh
Sum of electronic and thermal Enthalpies -1237.415045 Eh
Sum of electronic and thermal Free Energies -1237.485545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7236 5.1607 0.2789 5.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5631 -120.0370 -113.6681 18.4761 -2.4134 0.7671

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