GENERAL INFO

Title: 000215630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19ClN2O
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: -1264.69908647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6198 1.1971 -1.6294 6.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0001 -129.9101 -124.6431 -5.7752 -2.0227 -1.0023

JOB |

Energies

Energy Value Units
SCF Done: -1264.69901496 Eh
Zero-point correction 0.315411 Eh
Thermal correction to Energy 0.335220 Eh
Thermal correction to Enthalpy 0.336164 Eh
Thermal correction to Gibbs Free Energy 0.265109 Eh
Sum of electronic and zero-point Energies -1264.383604 Eh
Sum of electronic and thermal Energies -1264.363795 Eh
Sum of electronic and thermal Enthalpies -1264.362850 Eh
Sum of electronic and thermal Free Energies -1264.433906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5212 -1.7630 -1.5082 6.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8678 -130.7978 -124.8389 -5.8776 2.7912 1.4530

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