GENERAL INFO

Title: 000086132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53797
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: -1280.69373939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5379 4.6372 -0.6196 6.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6664 -124.8190 -120.9931 -4.7832 -3.8101 2.0261

JOB |

Energies

Energy Value Units
SCF Done: -1280.69369524 Eh
Zero-point correction 0.303125 Eh
Thermal correction to Energy 0.322421 Eh
Thermal correction to Enthalpy 0.323366 Eh
Thermal correction to Gibbs Free Energy 0.253553 Eh
Sum of electronic and zero-point Energies -1280.390570 Eh
Sum of electronic and thermal Energies -1280.371274 Eh
Sum of electronic and thermal Enthalpies -1280.370330 Eh
Sum of electronic and thermal Free Energies -1280.440142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5764 -3.2967 -0.7220 6.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7614 -142.1587 -121.5385 0.6679 -2.7144 -5.1415

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