GENERAL INFO

Title: 000125287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 O 3
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: -1397.76142550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 -1.4210 3.5008 3.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4193 -130.5251 -128.8141 1.8515 8.6910 4.0683

JOB |

Energies

Energy Value Units
SCF Done: -1397.76138630 Eh
Zero-point correction 0.314655 Eh
Thermal correction to Energy 0.335373 Eh
Thermal correction to Enthalpy 0.336317 Eh
Thermal correction to Gibbs Free Energy 0.264151 Eh
Sum of electronic and zero-point Energies -1397.446732 Eh
Sum of electronic and thermal Energies -1397.426014 Eh
Sum of electronic and thermal Enthalpies -1397.425070 Eh
Sum of electronic and thermal Free Energies -1397.497235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2076 -1.1983 3.5800 3.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7429 -130.0718 -129.5128 2.0285 9.4817 4.2907

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