GENERAL INFO

Title: 000255212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3
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: -632.045559153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9606 0.4118 0.0095 2.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7356 -85.6933 -94.1761 -7.6059 1.5778 -2.8903

JOB |

Energies

Energy Value Units
SCF Done: -632.045614142 Eh
Zero-point correction 0.290810 Eh
Thermal correction to Energy 0.307120 Eh
Thermal correction to Enthalpy 0.308064 Eh
Thermal correction to Gibbs Free Energy 0.245134 Eh
Sum of electronic and zero-point Energies -631.754804 Eh
Sum of electronic and thermal Energies -631.738494 Eh
Sum of electronic and thermal Enthalpies -631.737550 Eh
Sum of electronic and thermal Free Energies -631.800480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9549 0.4202 0.1290 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7379 -84.7803 -94.9487 -7.6818 -0.0311 -0.9418

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