GENERAL INFO

Title: 000234254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O
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: -1224.32800812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4155 -4.8383 -0.0607 5.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7458 -103.5616 -125.3697 -3.5138 0.3730 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1224.32798292 Eh
Zero-point correction 0.265785 Eh
Thermal correction to Energy 0.283230 Eh
Thermal correction to Enthalpy 0.284174 Eh
Thermal correction to Gibbs Free Energy 0.218615 Eh
Sum of electronic and zero-point Energies -1224.062197 Eh
Sum of electronic and thermal Energies -1224.044753 Eh
Sum of electronic and thermal Enthalpies -1224.043809 Eh
Sum of electronic and thermal Free Energies -1224.109368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4757 4.7953 0.0616 5.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1152 -103.3061 -125.3684 1.2738 -0.3998 -0.0237

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