GENERAL INFO

Title: 000089628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57926
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: -591.571872221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 -2.8867 0.4426 3.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6709 -77.8799 -86.6955 6.4260 -7.3661 -0.0520

JOB |

Energies

Energy Value Units
SCF Done: -591.571872442 Eh
Zero-point correction 0.244274 Eh
Thermal correction to Energy 0.257180 Eh
Thermal correction to Enthalpy 0.258124 Eh
Thermal correction to Gibbs Free Energy 0.202130 Eh
Sum of electronic and zero-point Energies -591.327598 Eh
Sum of electronic and thermal Energies -591.314692 Eh
Sum of electronic and thermal Enthalpies -591.313748 Eh
Sum of electronic and thermal Free Energies -591.369742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1187 2.8962 0.3458 3.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7755 -78.0376 -86.8952 6.1860 6.9176 -0.3718

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