GENERAL INFO

Title: 000221225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129816
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: -861.805235274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4172 -1.8241 1.1815 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2395 -106.8171 -125.3519 -2.2382 -0.7171 -2.9268

JOB |

Energies

Energy Value Units
SCF Done: -861.805257206 Eh
Zero-point correction 0.364192 Eh
Thermal correction to Energy 0.384805 Eh
Thermal correction to Enthalpy 0.385749 Eh
Thermal correction to Gibbs Free Energy 0.312766 Eh
Sum of electronic and zero-point Energies -861.441065 Eh
Sum of electronic and thermal Energies -861.420452 Eh
Sum of electronic and thermal Enthalpies -861.419508 Eh
Sum of electronic and thermal Free Energies -861.492492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5536 1.9545 0.8780 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7006 -105.6327 -125.5716 -2.2568 0.7192 0.3082

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