GENERAL INFO

Title: 000029659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22281
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: -1370.65736310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6326 -2.1966 0.1002 6.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1983 -139.7604 -130.2760 20.4972 -2.1452 3.5437

JOB |

Energies

Energy Value Units
SCF Done: -1370.65728161 Eh
Zero-point correction 0.276137 Eh
Thermal correction to Energy 0.294464 Eh
Thermal correction to Enthalpy 0.295409 Eh
Thermal correction to Gibbs Free Energy 0.228708 Eh
Sum of electronic and zero-point Energies -1370.381145 Eh
Sum of electronic and thermal Energies -1370.362817 Eh
Sum of electronic and thermal Enthalpies -1370.361873 Eh
Sum of electronic and thermal Free Energies -1370.428574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6678 -2.1028 -0.1181 6.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4714 -140.4251 -129.5923 21.2992 3.8258 -0.5529

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