GENERAL INFO

Title: 000223168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22ClN3O
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: -1321.20762775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7579 2.2361 -2.3402 8.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7669 -123.9694 -139.3886 1.5566 6.5997 5.1178

JOB |

Energies

Energy Value Units
SCF Done: -1321.20749256 Eh
Zero-point correction 0.354852 Eh
Thermal correction to Energy 0.376463 Eh
Thermal correction to Enthalpy 0.377407 Eh
Thermal correction to Gibbs Free Energy 0.301003 Eh
Sum of electronic and zero-point Energies -1320.852640 Eh
Sum of electronic and thermal Energies -1320.831030 Eh
Sum of electronic and thermal Enthalpies -1320.830085 Eh
Sum of electronic and thermal Free Energies -1320.906490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0123 1.5417 -2.0268 8.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9123 -123.8319 -138.4384 -2.5812 7.0459 5.9633

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