GENERAL INFO

Title: 000091737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58905
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: -1280.71998602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2634 0.3391 -2.1794 2.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4668 -128.5638 -125.9482 5.3290 -4.4578 0.1243

JOB |

Energies

Energy Value Units
SCF Done: -1280.71991538 Eh
Zero-point correction 0.302444 Eh
Thermal correction to Energy 0.321995 Eh
Thermal correction to Enthalpy 0.322939 Eh
Thermal correction to Gibbs Free Energy 0.253187 Eh
Sum of electronic and zero-point Energies -1280.417472 Eh
Sum of electronic and thermal Energies -1280.397920 Eh
Sum of electronic and thermal Enthalpies -1280.396976 Eh
Sum of electronic and thermal Free Energies -1280.466728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3112 -0.7701 2.0601 2.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2608 -128.6618 -126.2795 -6.2076 2.8390 -0.4038

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