GENERAL INFO

Title: 000215998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O
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: -780.981832476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5540 -2.8843 0.0337 6.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9292 -102.7214 -111.1063 -13.3431 1.4905 2.4176

JOB |

Energies

Energy Value Units
SCF Done: -780.981831251 Eh
Zero-point correction 0.263295 Eh
Thermal correction to Energy 0.279520 Eh
Thermal correction to Enthalpy 0.280464 Eh
Thermal correction to Gibbs Free Energy 0.218577 Eh
Sum of electronic and zero-point Energies -780.718536 Eh
Sum of electronic and thermal Energies -780.702311 Eh
Sum of electronic and thermal Enthalpies -780.701367 Eh
Sum of electronic and thermal Free Energies -780.763254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5935 2.8059 0.0899 6.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4605 -103.0854 -111.2765 -12.6689 -1.4933 -2.3143

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