GENERAL INFO

Title: 000184138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112874
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: -1237.71228078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7673 -3.2329 3.0820 5.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9160 -111.2779 -115.0308 -16.5682 10.9015 0.1069

JOB |

Energies

Energy Value Units
SCF Done: -1237.71225163 Eh
Zero-point correction 0.277845 Eh
Thermal correction to Energy 0.296271 Eh
Thermal correction to Enthalpy 0.297215 Eh
Thermal correction to Gibbs Free Energy 0.227524 Eh
Sum of electronic and zero-point Energies -1237.434407 Eh
Sum of electronic and thermal Energies -1237.415980 Eh
Sum of electronic and thermal Enthalpies -1237.415036 Eh
Sum of electronic and thermal Free Energies -1237.484727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7218 5.1629 0.2786 5.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4686 -120.0769 -113.6948 -18.5035 2.3654 0.7869

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