GENERAL INFO

Title: 000257407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2O
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: -1150.52727975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2024 0.2826 -0.1382 2.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6674 -104.0522 -110.7774 13.1099 -13.1296 -1.0798

JOB |

Energies

Energy Value Units
SCF Done: -1150.52722771 Eh
Zero-point correction 0.300966 Eh
Thermal correction to Energy 0.318141 Eh
Thermal correction to Enthalpy 0.319085 Eh
Thermal correction to Gibbs Free Energy 0.253934 Eh
Sum of electronic and zero-point Energies -1150.226262 Eh
Sum of electronic and thermal Energies -1150.209087 Eh
Sum of electronic and thermal Enthalpies -1150.208142 Eh
Sum of electronic and thermal Free Energies -1150.273294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2145 0.1843 -0.1151 2.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7312 -102.3571 -109.8312 -14.6746 -4.8003 -0.4258

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