GENERAL INFO

Title: 000128840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 4 O 1
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: -1257.54580584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4964 -1.7285 1.5952 2.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4044 -122.7610 -112.1272 -3.6327 -10.0271 4.0964

JOB |

Energies

Energy Value Units
SCF Done: -1257.54575992 Eh
Zero-point correction 0.265556 Eh
Thermal correction to Energy 0.283632 Eh
Thermal correction to Enthalpy 0.284577 Eh
Thermal correction to Gibbs Free Energy 0.218135 Eh
Sum of electronic and zero-point Energies -1257.280204 Eh
Sum of electronic and thermal Energies -1257.262127 Eh
Sum of electronic and thermal Enthalpies -1257.261183 Eh
Sum of electronic and thermal Free Energies -1257.327625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0806 1.9626 1.3860 2.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8296 -124.5082 -111.3006 -3.4951 10.0660 0.5753

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