GENERAL INFO

Title: 000293584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O
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: -1262.39216402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3841 -0.0433 -1.7983 1.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0118 -112.3117 -132.3672 3.7193 -7.9325 2.2157

JOB |

Energies

Energy Value Units
SCF Done: -1262.39213239 Eh
Zero-point correction 0.274932 Eh
Thermal correction to Energy 0.292508 Eh
Thermal correction to Enthalpy 0.293452 Eh
Thermal correction to Gibbs Free Energy 0.225382 Eh
Sum of electronic and zero-point Energies -1262.117201 Eh
Sum of electronic and thermal Energies -1262.099625 Eh
Sum of electronic and thermal Enthalpies -1262.098681 Eh
Sum of electronic and thermal Free Energies -1262.166751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 0.0112 -1.8163 1.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5240 -113.6342 -131.5675 4.4254 -9.2257 4.0317

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