GENERAL INFO

Title: 000060356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 O 1
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: -1150.58031657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 -1.8173 0.2929 1.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5287 -105.7790 -113.6792 10.7485 0.9660 2.4326

JOB |

Energies

Energy Value Units
SCF Done: -1150.58029164 Eh
Zero-point correction 0.297380 Eh
Thermal correction to Energy 0.316330 Eh
Thermal correction to Enthalpy 0.317275 Eh
Thermal correction to Gibbs Free Energy 0.247405 Eh
Sum of electronic and zero-point Energies -1150.282911 Eh
Sum of electronic and thermal Energies -1150.263961 Eh
Sum of electronic and thermal Enthalpies -1150.263017 Eh
Sum of electronic and thermal Free Energies -1150.332887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3269 -1.5459 -1.0081 1.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8820 -105.1409 -114.2135 -10.3056 -3.5706 1.1868

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