GENERAL INFO

Title: 000225417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134654
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: -861.820836784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5973 -0.5838 0.8233 3.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5899 -118.8873 -117.3911 8.9027 -2.7630 1.8526

JOB |

Energies

Energy Value Units
SCF Done: -861.820909869 Eh
Zero-point correction 0.365822 Eh
Thermal correction to Energy 0.385994 Eh
Thermal correction to Enthalpy 0.386938 Eh
Thermal correction to Gibbs Free Energy 0.316213 Eh
Sum of electronic and zero-point Energies -861.455088 Eh
Sum of electronic and thermal Energies -861.434916 Eh
Sum of electronic and thermal Enthalpies -861.433972 Eh
Sum of electronic and thermal Free Energies -861.504697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2861 1.7750 0.1041 3.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0823 -115.8587 -123.1466 -3.0794 -4.7568 1.6774

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