GENERAL INFO

Title: 000035206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -667.746809329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4510 0.0003 0.4365 0.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5881 -86.0273 -97.6454 0.0099 -0.0141 -0.0689

JOB |

Energies

Energy Value Units
SCF Done: -667.746813823 Eh
Zero-point correction 0.253128 Eh
Thermal correction to Energy 0.268136 Eh
Thermal correction to Enthalpy 0.269080 Eh
Thermal correction to Gibbs Free Energy 0.208891 Eh
Sum of electronic and zero-point Energies -667.493685 Eh
Sum of electronic and thermal Energies -667.478678 Eh
Sum of electronic and thermal Enthalpies -667.477734 Eh
Sum of electronic and thermal Free Energies -667.537923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4471 0.0002 0.4406 0.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4772 -86.0269 -97.6647 -0.0017 -0.1783 -0.0111

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