GENERAL INFO

Title: 000295294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O2
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: -1260.19791505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7830 6.0365 -0.0008 7.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3663 -103.3698 -124.5923 3.8366 0.0098 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1260.19789767 Eh
Zero-point correction 0.242941 Eh
Thermal correction to Energy 0.260433 Eh
Thermal correction to Enthalpy 0.261377 Eh
Thermal correction to Gibbs Free Energy 0.195455 Eh
Sum of electronic and zero-point Energies -1259.954957 Eh
Sum of electronic and thermal Energies -1259.937465 Eh
Sum of electronic and thermal Enthalpies -1259.936520 Eh
Sum of electronic and thermal Free Energies -1260.002443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9038 5.9590 0.0002 7.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2959 -103.2293 -124.5921 6.4571 0.0096 0.0012

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