GENERAL INFO

Title: 000018891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -591.620133626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1810 0.7041 0.1587 0.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4595 -64.4329 -88.1736 1.7427 -3.9315 -2.7018

JOB |

Energies

Energy Value Units
SCF Done: -591.620117503 Eh
Zero-point correction 0.242284 Eh
Thermal correction to Energy 0.256129 Eh
Thermal correction to Enthalpy 0.257073 Eh
Thermal correction to Gibbs Free Energy 0.202042 Eh
Sum of electronic and zero-point Energies -591.377833 Eh
Sum of electronic and thermal Energies -591.363989 Eh
Sum of electronic and thermal Enthalpies -591.363045 Eh
Sum of electronic and thermal Free Energies -591.418075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2507 0.6450 0.2732 0.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3051 -63.9376 -88.7379 1.5767 -2.6707 1.7235

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