GENERAL INFO

Title: 000234318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3O3
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: -1051.40788873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4786 -3.2708 1.4501 4.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3519 -147.5088 -136.1841 5.1047 14.2700 -3.2604

JOB |

Energies

Energy Value Units
SCF Done: -1051.40772676 Eh
Zero-point correction 0.401658 Eh
Thermal correction to Energy 0.425184 Eh
Thermal correction to Enthalpy 0.426128 Eh
Thermal correction to Gibbs Free Energy 0.346377 Eh
Sum of electronic and zero-point Energies -1051.006069 Eh
Sum of electronic and thermal Energies -1050.982543 Eh
Sum of electronic and thermal Enthalpies -1050.981599 Eh
Sum of electronic and thermal Free Energies -1051.061349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8233 -0.1127 -3.3108 4.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8643 -137.3107 -143.1598 -15.9342 0.1665 4.7776

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