GENERAL INFO

Title: 000071985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46115
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: -1248.67558211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3602 -1.3332 -0.3542 6.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8826 -119.9218 -122.8923 -8.0480 0.5626 -3.5420

JOB |

Energies

Energy Value Units
SCF Done: -1248.67562546 Eh
Zero-point correction 0.327882 Eh
Thermal correction to Energy 0.347328 Eh
Thermal correction to Enthalpy 0.348272 Eh
Thermal correction to Gibbs Free Energy 0.278124 Eh
Sum of electronic and zero-point Energies -1248.347744 Eh
Sum of electronic and thermal Energies -1248.328297 Eh
Sum of electronic and thermal Enthalpies -1248.327353 Eh
Sum of electronic and thermal Free Energies -1248.397501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3359 1.2272 0.8428 6.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1968 -119.5503 -122.6928 6.3004 0.2602 -4.2886

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