GENERAL INFO

Title: 000205649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N3O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -857.346308003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9340 -4.5869 2.9305 11.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6409 -94.3353 -103.3035 -8.6361 12.4741 -8.4689

JOB |

Energies

Energy Value Units
SCF Done: -857.346359711 Eh
Zero-point correction 0.288528 Eh
Thermal correction to Energy 0.305586 Eh
Thermal correction to Enthalpy 0.306530 Eh
Thermal correction to Gibbs Free Energy 0.241430 Eh
Sum of electronic and zero-point Energies -857.057832 Eh
Sum of electronic and thermal Energies -857.040774 Eh
Sum of electronic and thermal Enthalpies -857.039830 Eh
Sum of electronic and thermal Free Energies -857.104930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1819 -4.5564 3.5941 10.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8361 -93.7070 -101.8828 -9.2299 16.5163 -8.9298

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