GENERAL INFO

Title: 000235571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3
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: -705.805297561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3275 3.1270 2.7596 4.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6855 -90.4227 -97.5523 1.5646 0.4956 6.5073

JOB |

Energies

Energy Value Units
SCF Done: -705.805271573 Eh
Zero-point correction 0.259568 Eh
Thermal correction to Energy 0.275289 Eh
Thermal correction to Enthalpy 0.276234 Eh
Thermal correction to Gibbs Free Energy 0.214808 Eh
Sum of electronic and zero-point Energies -705.545703 Eh
Sum of electronic and thermal Energies -705.529982 Eh
Sum of electronic and thermal Enthalpies -705.529038 Eh
Sum of electronic and thermal Free Energies -705.590463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 3.9774 1.2509 4.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6602 -87.0942 -101.2556 1.7547 -0.1657 1.5819

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