GENERAL INFO

Title: 000025215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1263.52160695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4471 -3.0260 -1.3195 3.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0146 -145.8060 -120.3849 12.4066 3.2941 3.2082

JOB |

Energies

Energy Value Units
SCF Done: -1263.52159654 Eh
Zero-point correction 0.295433 Eh
Thermal correction to Energy 0.313386 Eh
Thermal correction to Enthalpy 0.314330 Eh
Thermal correction to Gibbs Free Energy 0.249116 Eh
Sum of electronic and zero-point Energies -1263.226164 Eh
Sum of electronic and thermal Energies -1263.208211 Eh
Sum of electronic and thermal Enthalpies -1263.207266 Eh
Sum of electronic and thermal Free Energies -1263.272481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3198 2.8931 1.6195 3.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0010 -148.8133 -119.9109 -10.3098 -4.6128 -0.0030

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