GENERAL INFO

Title: 000242393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O
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: -861.827452670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3739 -0.8060 0.4663 1.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0752 -113.5310 -128.0233 -2.4072 6.2529 3.5596

JOB |

Energies

Energy Value Units
SCF Done: -861.827446037 Eh
Zero-point correction 0.364907 Eh
Thermal correction to Energy 0.385531 Eh
Thermal correction to Enthalpy 0.386475 Eh
Thermal correction to Gibbs Free Energy 0.313828 Eh
Sum of electronic and zero-point Energies -861.462539 Eh
Sum of electronic and thermal Energies -861.441915 Eh
Sum of electronic and thermal Enthalpies -861.440971 Eh
Sum of electronic and thermal Free Energies -861.513618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3581 0.8316 -0.4328 1.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8245 -113.7886 -127.7198 2.0292 -5.9168 4.2262

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