GENERAL INFO

Title: 000294114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185480
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: -1150.61228275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2067 -1.2679 1.3647 1.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4780 -101.0545 -115.3079 -0.7204 -6.0328 -4.2251

JOB |

Energies

Energy Value Units
SCF Done: -1150.61232952 Eh
Zero-point correction 0.297849 Eh
Thermal correction to Energy 0.317064 Eh
Thermal correction to Enthalpy 0.318008 Eh
Thermal correction to Gibbs Free Energy 0.248715 Eh
Sum of electronic and zero-point Energies -1150.314481 Eh
Sum of electronic and thermal Energies -1150.295266 Eh
Sum of electronic and thermal Enthalpies -1150.294322 Eh
Sum of electronic and thermal Free Energies -1150.363614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 -1.5174 -1.0936 1.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6221 -100.1086 -115.3449 -1.1682 -7.5842 0.8281

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