GENERAL INFO

Title: 000086224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 3 O 1
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: -1280.74010289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3666 0.8743 2.1800 4.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4855 -136.9167 -115.7598 0.9080 -6.4242 3.5853

JOB |

Energies

Energy Value Units
SCF Done: -1280.74011586 Eh
Zero-point correction 0.307330 Eh
Thermal correction to Energy 0.325068 Eh
Thermal correction to Enthalpy 0.326012 Eh
Thermal correction to Gibbs Free Energy 0.260054 Eh
Sum of electronic and zero-point Energies -1280.432786 Eh
Sum of electronic and thermal Energies -1280.415048 Eh
Sum of electronic and thermal Enthalpies -1280.414103 Eh
Sum of electronic and thermal Free Energies -1280.480062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2161 -1.2768 -2.2061 4.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1888 -137.0069 -115.8615 -0.5705 6.1045 4.6750

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