GENERAL INFO

Title: 000148292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1281.94355108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3552 -1.0721 -5.4772 5.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7846 -121.6945 -134.0737 26.8376 -13.8082 0.8764

JOB |

Energies

Energy Value Units
SCF Done: -1281.94361858 Eh
Zero-point correction 0.328351 Eh
Thermal correction to Energy 0.348734 Eh
Thermal correction to Enthalpy 0.349678 Eh
Thermal correction to Gibbs Free Energy 0.275239 Eh
Sum of electronic and zero-point Energies -1281.615268 Eh
Sum of electronic and thermal Energies -1281.594885 Eh
Sum of electronic and thermal Enthalpies -1281.593941 Eh
Sum of electronic and thermal Free Energies -1281.668379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5809 -2.7962 4.9826 5.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9652 -127.0404 -127.4211 -21.8950 -20.5378 3.1413

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