GENERAL INFO

Title: 000294991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN2O
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: -1263.56953074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1256 2.7068 0.2613 6.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3785 -120.6606 -121.5856 -3.2032 -1.9458 -0.5778

JOB |

Energies

Energy Value Units
SCF Done: -1263.56956916 Eh
Zero-point correction 0.293965 Eh
Thermal correction to Energy 0.313272 Eh
Thermal correction to Enthalpy 0.314216 Eh
Thermal correction to Gibbs Free Energy 0.244110 Eh
Sum of electronic and zero-point Energies -1263.275604 Eh
Sum of electronic and thermal Energies -1263.256297 Eh
Sum of electronic and thermal Enthalpies -1263.255353 Eh
Sum of electronic and thermal Free Energies -1263.325459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9762 -3.0323 0.0808 6.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1388 -120.1252 -121.8940 -3.4439 2.9626 0.4971

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