GENERAL INFO

Title: 000209096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123092
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: -629.665317504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7591 2.0225 -0.6249 5.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8538 -91.7153 -89.5080 6.5746 2.8193 -0.1395

JOB |

Energies

Energy Value Units
SCF Done: -629.665240646 Eh
Zero-point correction 0.251012 Eh
Thermal correction to Energy 0.262811 Eh
Thermal correction to Enthalpy 0.263755 Eh
Thermal correction to Gibbs Free Energy 0.211562 Eh
Sum of electronic and zero-point Energies -629.414229 Eh
Sum of electronic and thermal Energies -629.402430 Eh
Sum of electronic and thermal Enthalpies -629.401485 Eh
Sum of electronic and thermal Free Energies -629.453679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8323 -1.7091 -0.9281 5.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2256 -90.8830 -89.3869 7.4621 -2.3253 -0.4175

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