GENERAL INFO

Title: 000047349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 3
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: -1050.22308589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3599 -0.6368 -4.7629 5.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6526 -135.5140 -131.5457 1.8793 9.3015 -1.1012

JOB |

Energies

Energy Value Units
SCF Done: -1050.22304726 Eh
Zero-point correction 0.378751 Eh
Thermal correction to Energy 0.402267 Eh
Thermal correction to Enthalpy 0.403211 Eh
Thermal correction to Gibbs Free Energy 0.324326 Eh
Sum of electronic and zero-point Energies -1049.844296 Eh
Sum of electronic and thermal Energies -1049.820780 Eh
Sum of electronic and thermal Enthalpies -1049.819836 Eh
Sum of electronic and thermal Free Energies -1049.898721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4235 0.5480 4.7277 5.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1697 -135.3150 -132.5590 -1.5866 -10.0807 -1.1296

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