GENERAL INFO

Title: 000045925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 2 N 2 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: -1763.36332133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4141 1.6524 1.5022 2.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2689 -155.2848 -130.5708 10.4256 -1.4208 8.0689

JOB |

Energies

Energy Value Units
SCF Done: -1763.36328130 Eh
Zero-point correction 0.335091 Eh
Thermal correction to Energy 0.357587 Eh
Thermal correction to Enthalpy 0.358531 Eh
Thermal correction to Gibbs Free Energy 0.279448 Eh
Sum of electronic and zero-point Energies -1763.028191 Eh
Sum of electronic and thermal Energies -1763.005694 Eh
Sum of electronic and thermal Enthalpies -1763.004750 Eh
Sum of electronic and thermal Free Energies -1763.083834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 0.5088 2.1173 2.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4503 -155.6348 -130.5220 9.2248 6.3038 -8.5413

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