GENERAL INFO

Title: 000200262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1396.08072409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6466 -1.9467 0.0670 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9329 -142.3741 -139.7553 -11.1321 9.2273 2.3278

JOB |

Energies

Energy Value Units
SCF Done: -1396.08070550 Eh
Zero-point correction 0.343828 Eh
Thermal correction to Energy 0.365927 Eh
Thermal correction to Enthalpy 0.366871 Eh
Thermal correction to Gibbs Free Energy 0.288068 Eh
Sum of electronic and zero-point Energies -1395.736878 Eh
Sum of electronic and thermal Energies -1395.714779 Eh
Sum of electronic and thermal Enthalpies -1395.713835 Eh
Sum of electronic and thermal Free Energies -1395.792638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6233 -1.9510 0.2536 2.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0012 -142.7232 -138.7782 11.9468 7.7379 -1.4314

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