GENERAL INFO

Title: 000002795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 1 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: -1248.66512708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 0.3347 0.3157 0.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0920 -115.5464 -126.6132 4.2026 -1.7792 2.3738

JOB |

Energies

Energy Value Units
SCF Done: -1248.66510348 Eh
Zero-point correction 0.326897 Eh
Thermal correction to Energy 0.346690 Eh
Thermal correction to Enthalpy 0.347634 Eh
Thermal correction to Gibbs Free Energy 0.277779 Eh
Sum of electronic and zero-point Energies -1248.338206 Eh
Sum of electronic and thermal Energies -1248.318413 Eh
Sum of electronic and thermal Enthalpies -1248.317469 Eh
Sum of electronic and thermal Free Energies -1248.387324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 0.3374 -0.3236 0.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9417 -114.8750 -126.3516 -3.9194 -1.9879 -2.5099

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