GENERAL INFO

Title: 000182490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114072
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: -591.544339149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4382 -3.1073 -0.3258 7.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1271 -83.4321 -81.3614 6.3876 0.6732 0.0762

JOB |

Energies

Energy Value Units
SCF Done: -591.544340775 Eh
Zero-point correction 0.240435 Eh
Thermal correction to Energy 0.253018 Eh
Thermal correction to Enthalpy 0.253963 Eh
Thermal correction to Gibbs Free Energy 0.203171 Eh
Sum of electronic and zero-point Energies -591.303906 Eh
Sum of electronic and thermal Energies -591.291322 Eh
Sum of electronic and thermal Enthalpies -591.290378 Eh
Sum of electronic and thermal Free Energies -591.341170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3596 -3.2611 -0.3662 7.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4560 -83.6756 -81.3752 7.1683 0.8127 0.0463

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