GENERAL INFO

Title: 000157597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 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: -1301.59229256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5166 -4.6883 -0.6103 6.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2017 -120.5358 -134.5436 17.9052 3.2395 2.1209

JOB |

Energies

Energy Value Units
SCF Done: -1301.59227843 Eh
Zero-point correction 0.300426 Eh
Thermal correction to Energy 0.319835 Eh
Thermal correction to Enthalpy 0.320779 Eh
Thermal correction to Gibbs Free Energy 0.251759 Eh
Sum of electronic and zero-point Energies -1301.291853 Eh
Sum of electronic and thermal Energies -1301.272443 Eh
Sum of electronic and thermal Enthalpies -1301.271499 Eh
Sum of electronic and thermal Free Energies -1301.340519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2704 3.8354 -0.5210 6.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4641 -114.5169 -134.5506 15.9654 -2.3960 -2.5711

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