GENERAL INFO

Title: 000193867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 2 O 2
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: -1300.64229573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4908 1.3394 5.1874 6.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6032 -111.3939 -121.3241 2.6007 3.0018 4.9493

JOB |

Energies

Energy Value Units
SCF Done: -1300.64224591 Eh
Zero-point correction 0.292069 Eh
Thermal correction to Energy 0.312122 Eh
Thermal correction to Enthalpy 0.313066 Eh
Thermal correction to Gibbs Free Energy 0.242338 Eh
Sum of electronic and zero-point Energies -1300.350177 Eh
Sum of electronic and thermal Energies -1300.330124 Eh
Sum of electronic and thermal Enthalpies -1300.329179 Eh
Sum of electronic and thermal Free Energies -1300.399908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0468 5.2026 3.5382 6.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8059 -107.6699 -123.8206 -5.0468 -1.2231 -1.0044

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