GENERAL INFO

Title: 000269409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163651
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: -1224.31860004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4067 1.1104 -0.6506 3.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8435 -122.2904 -114.4852 -3.2898 0.4968 -2.6138

JOB |

Energies

Energy Value Units
SCF Done: -1224.31856510 Eh
Zero-point correction 0.265969 Eh
Thermal correction to Energy 0.283117 Eh
Thermal correction to Enthalpy 0.284061 Eh
Thermal correction to Gibbs Free Energy 0.216090 Eh
Sum of electronic and zero-point Energies -1224.052596 Eh
Sum of electronic and thermal Energies -1224.035448 Eh
Sum of electronic and thermal Enthalpies -1224.034504 Eh
Sum of electronic and thermal Free Energies -1224.102475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3645 1.3877 0.1391 3.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2466 -119.2974 -117.3166 3.7752 -0.5511 4.6155

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