GENERAL INFO

Title: 000047840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30927
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: -1170.44041005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9093 0.3827 -2.0173 4.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6363 -102.5816 -109.8208 -6.0164 -5.1664 3.9113

JOB |

Energies

Energy Value Units
SCF Done: -1170.44040078 Eh
Zero-point correction 0.283895 Eh
Thermal correction to Energy 0.302591 Eh
Thermal correction to Enthalpy 0.303536 Eh
Thermal correction to Gibbs Free Energy 0.236988 Eh
Sum of electronic and zero-point Energies -1170.156506 Eh
Sum of electronic and thermal Energies -1170.137809 Eh
Sum of electronic and thermal Enthalpies -1170.136865 Eh
Sum of electronic and thermal Free Energies -1170.203413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1637 -0.2965 1.4406 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9180 -100.8158 -112.1488 6.8791 -4.0247 -0.0800

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