GENERAL INFO

Title: 000289053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN2O4
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: -1411.72489188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0519 1.1998 -0.4167 1.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2775 -123.3184 -141.6269 -23.3156 -1.3596 -5.9364

JOB |

Energies

Energy Value Units
SCF Done: -1411.72490277 Eh
Zero-point correction 0.272099 Eh
Thermal correction to Energy 0.292843 Eh
Thermal correction to Enthalpy 0.293787 Eh
Thermal correction to Gibbs Free Energy 0.219455 Eh
Sum of electronic and zero-point Energies -1411.452803 Eh
Sum of electronic and thermal Energies -1411.432060 Eh
Sum of electronic and thermal Enthalpies -1411.431115 Eh
Sum of electronic and thermal Free Energies -1411.505448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1385 -1.1348 -0.3658 1.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1697 -118.2594 -142.1502 -23.5693 4.3331 3.5208

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