GENERAL INFO

Title: 000270787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O
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: -859.433683282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1463 -1.8363 4.4152 6.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3079 -115.5844 -113.3444 3.7335 -5.6066 3.7836

JOB |

Energies

Energy Value Units
SCF Done: -859.433654570 Eh
Zero-point correction 0.319275 Eh
Thermal correction to Energy 0.338074 Eh
Thermal correction to Enthalpy 0.339018 Eh
Thermal correction to Gibbs Free Energy 0.272226 Eh
Sum of electronic and zero-point Energies -859.114379 Eh
Sum of electronic and thermal Energies -859.095581 Eh
Sum of electronic and thermal Enthalpies -859.094636 Eh
Sum of electronic and thermal Free Energies -859.161428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2045 -3.6150 4.0899 6.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3752 -120.0322 -112.5601 5.3180 -3.6361 5.1678

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