GENERAL INFO

Title: 000170355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 4 O 2
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: -1370.79125192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4524 -2.6788 0.2036 5.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3254 -120.6185 -132.2181 -24.0369 5.6344 -3.9820

JOB |

Energies

Energy Value Units
SCF Done: -1370.79129444 Eh
Zero-point correction 0.274479 Eh
Thermal correction to Energy 0.294664 Eh
Thermal correction to Enthalpy 0.295608 Eh
Thermal correction to Gibbs Free Energy 0.223578 Eh
Sum of electronic and zero-point Energies -1370.516816 Eh
Sum of electronic and thermal Energies -1370.496630 Eh
Sum of electronic and thermal Enthalpies -1370.495686 Eh
Sum of electronic and thermal Free Energies -1370.567716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6014 -2.4216 0.0216 5.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1043 -116.0006 -133.3952 -22.7893 -0.1015 0.0869

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