GENERAL INFO

Title: 000247135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3
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: -591.575487833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4324 -0.3545 -0.0220 3.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2541 -77.8090 -86.5242 -0.2780 -1.5907 0.3190

JOB |

Energies

Energy Value Units
SCF Done: -591.575471112 Eh
Zero-point correction 0.243829 Eh
Thermal correction to Energy 0.256177 Eh
Thermal correction to Enthalpy 0.257122 Eh
Thermal correction to Gibbs Free Energy 0.203715 Eh
Sum of electronic and zero-point Energies -591.331642 Eh
Sum of electronic and thermal Energies -591.319294 Eh
Sum of electronic and thermal Enthalpies -591.318350 Eh
Sum of electronic and thermal Free Energies -591.371756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4377 0.3014 -0.0344 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4499 -77.8144 -86.4880 -0.2365 1.6067 0.3750

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