GENERAL INFO

Title: 000154764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3
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: -629.698234574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6545 1.0457 0.0196 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5973 -89.7128 -92.5346 0.6988 -0.6140 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -629.698235110 Eh
Zero-point correction 0.246181 Eh
Thermal correction to Energy 0.261107 Eh
Thermal correction to Enthalpy 0.262051 Eh
Thermal correction to Gibbs Free Energy 0.205178 Eh
Sum of electronic and zero-point Energies -629.452054 Eh
Sum of electronic and thermal Energies -629.437129 Eh
Sum of electronic and thermal Enthalpies -629.436184 Eh
Sum of electronic and thermal Free Energies -629.493057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6551 1.0441 0.0108 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7288 -89.8315 -92.5441 0.8982 -0.0389 0.0319

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