GENERAL INFO

Title: 000078576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53021
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: -591.620501330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0820 0.5861 2.8276 3.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5174 -78.4241 -84.2337 3.1938 -5.1110 2.1313

JOB |

Energies

Energy Value Units
SCF Done: -591.620495063 Eh
Zero-point correction 0.242667 Eh
Thermal correction to Energy 0.256260 Eh
Thermal correction to Enthalpy 0.257205 Eh
Thermal correction to Gibbs Free Energy 0.202425 Eh
Sum of electronic and zero-point Energies -591.377828 Eh
Sum of electronic and thermal Energies -591.364235 Eh
Sum of electronic and thermal Enthalpies -591.363290 Eh
Sum of electronic and thermal Free Energies -591.418070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9650 1.6530 -2.4662 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2764 -78.0901 -85.3506 -0.8822 -5.0694 -0.7719

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