GENERAL INFO

Title: 000291735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O2
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: -975.021236621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1288 4.2586 -0.7670 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4174 -143.8075 -133.6110 8.7008 -2.7568 4.9790

JOB |

Energies

Energy Value Units
SCF Done: -975.021215856 Eh
Zero-point correction 0.371484 Eh
Thermal correction to Energy 0.393896 Eh
Thermal correction to Enthalpy 0.394840 Eh
Thermal correction to Gibbs Free Energy 0.317636 Eh
Sum of electronic and zero-point Energies -974.649732 Eh
Sum of electronic and thermal Energies -974.627320 Eh
Sum of electronic and thermal Enthalpies -974.626376 Eh
Sum of electronic and thermal Free Energies -974.703580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0182 4.3164 0.5745 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6607 -146.8376 -131.7151 9.4553 -0.6199 0.6786

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