GENERAL INFO

Title: 000274326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169981
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: -1224.34010422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9052 1.4061 -0.1443 1.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3256 -116.8474 -122.1592 1.7573 3.5793 -3.6964

JOB |

Energies

Energy Value Units
SCF Done: -1224.34007467 Eh
Zero-point correction 0.269247 Eh
Thermal correction to Energy 0.286285 Eh
Thermal correction to Enthalpy 0.287230 Eh
Thermal correction to Gibbs Free Energy 0.220692 Eh
Sum of electronic and zero-point Energies -1224.070828 Eh
Sum of electronic and thermal Energies -1224.053789 Eh
Sum of electronic and thermal Enthalpies -1224.052845 Eh
Sum of electronic and thermal Free Energies -1224.119383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7617 1.4740 -0.2551 1.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0340 -117.1011 -121.5828 4.4257 3.6081 -3.6957

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