GENERAL INFO

Title: 000232798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O
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: -822.550328055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8919 7.7775 -1.5481 8.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6591 -121.4581 -115.2598 -26.3280 9.9310 1.9335

JOB |

Energies

Energy Value Units
SCF Done: -822.550406723 Eh
Zero-point correction 0.337747 Eh
Thermal correction to Energy 0.356504 Eh
Thermal correction to Enthalpy 0.357448 Eh
Thermal correction to Gibbs Free Energy 0.288585 Eh
Sum of electronic and zero-point Energies -822.212660 Eh
Sum of electronic and thermal Energies -822.193903 Eh
Sum of electronic and thermal Enthalpies -822.192959 Eh
Sum of electronic and thermal Free Energies -822.261821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6568 7.4529 -1.5268 8.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1222 -115.7068 -115.0284 29.9455 -0.9500 1.6973

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