GENERAL INFO

Title: 000215804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127195
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: -591.624714554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2854 3.8627 0.9644 4.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3842 -76.9691 -88.0250 2.6841 3.2394 1.0721

JOB |

Energies

Energy Value Units
SCF Done: -591.624709998 Eh
Zero-point correction 0.242834 Eh
Thermal correction to Energy 0.256515 Eh
Thermal correction to Enthalpy 0.257459 Eh
Thermal correction to Gibbs Free Energy 0.202395 Eh
Sum of electronic and zero-point Energies -591.381876 Eh
Sum of electronic and thermal Energies -591.368195 Eh
Sum of electronic and thermal Enthalpies -591.367251 Eh
Sum of electronic and thermal Free Energies -591.422315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2046 -3.8965 0.9323 4.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5657 -77.3384 -87.9669 2.6597 -3.0904 -1.2408

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