GENERAL INFO

Title: 000246558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O
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: -934.331003113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8661 -4.1577 0.3026 5.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7816 -113.5311 -129.7398 -6.8741 0.4222 -4.7366

JOB |

Energies

Energy Value Units
SCF Done: -934.331003246 Eh
Zero-point correction 0.307951 Eh
Thermal correction to Energy 0.327520 Eh
Thermal correction to Enthalpy 0.328464 Eh
Thermal correction to Gibbs Free Energy 0.258727 Eh
Sum of electronic and zero-point Energies -934.023053 Eh
Sum of electronic and thermal Energies -934.003483 Eh
Sum of electronic and thermal Enthalpies -934.002539 Eh
Sum of electronic and thermal Free Energies -934.072276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9293 4.0902 -0.5335 5.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6682 -112.9197 -131.1950 -6.4680 -0.1466 1.6521

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