GENERAL INFO

Title: 000233671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21ClN2
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: -1114.64646900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 -2.2316 0.0664 2.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4474 -104.6100 -113.0108 10.9576 -0.0022 -1.5883

JOB |

Energies

Energy Value Units
SCF Done: -1114.64642827 Eh
Zero-point correction 0.325026 Eh
Thermal correction to Energy 0.342221 Eh
Thermal correction to Enthalpy 0.343165 Eh
Thermal correction to Gibbs Free Energy 0.278062 Eh
Sum of electronic and zero-point Energies -1114.321402 Eh
Sum of electronic and thermal Energies -1114.304207 Eh
Sum of electronic and thermal Enthalpies -1114.303263 Eh
Sum of electronic and thermal Free Energies -1114.368366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9712 2.1813 -0.1221 2.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2766 -103.2542 -113.1987 8.0503 -0.5835 0.5483

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