GENERAL INFO

Title: 000026602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 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: -1170.45638393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5762 1.6306 1.7551 2.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0388 -99.0045 -112.8753 -13.4011 3.0359 4.4462

JOB |

Energies

Energy Value Units
SCF Done: -1170.45635197 Eh
Zero-point correction 0.285629 Eh
Thermal correction to Energy 0.304123 Eh
Thermal correction to Enthalpy 0.305067 Eh
Thermal correction to Gibbs Free Energy 0.236018 Eh
Sum of electronic and zero-point Energies -1170.170723 Eh
Sum of electronic and thermal Energies -1170.152229 Eh
Sum of electronic and thermal Enthalpies -1170.151285 Eh
Sum of electronic and thermal Free Energies -1170.220334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7274 -1.3601 1.8420 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8301 -95.6313 -112.6351 -10.7077 -3.4114 -4.3577

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