GENERAL INFO

Title: 000223165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClN3
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: -1206.81413131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8278 0.6151 -2.1462 8.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4801 -120.9171 -118.6172 0.0510 -1.7930 0.5176

JOB |

Energies

Energy Value Units
SCF Done: -1206.81410951 Eh
Zero-point correction 0.322939 Eh
Thermal correction to Energy 0.341378 Eh
Thermal correction to Enthalpy 0.342322 Eh
Thermal correction to Gibbs Free Energy 0.274943 Eh
Sum of electronic and zero-point Energies -1206.491170 Eh
Sum of electronic and thermal Energies -1206.472732 Eh
Sum of electronic and thermal Enthalpies -1206.471788 Eh
Sum of electronic and thermal Free Energies -1206.539167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3445 -1.5424 3.1514 8.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9440 -121.0336 -119.7215 -2.8950 -0.1355 -0.3132

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