GENERAL INFO

Title: 000178763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 6
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: -1352.86760861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5074 4.3360 6.7929 8.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7011 -191.8020 -142.9189 -5.9118 5.7911 -7.9249

JOB |

Energies

Energy Value Units
SCF Done: -1352.86760718 Eh
Zero-point correction 0.423866 Eh
Thermal correction to Energy 0.451867 Eh
Thermal correction to Enthalpy 0.452811 Eh
Thermal correction to Gibbs Free Energy 0.359496 Eh
Sum of electronic and zero-point Energies -1352.443741 Eh
Sum of electronic and thermal Energies -1352.415741 Eh
Sum of electronic and thermal Enthalpies -1352.414796 Eh
Sum of electronic and thermal Free Energies -1352.508112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3225 -5.7891 -5.6198 8.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9721 -193.7673 -143.9645 3.9805 -9.0925 4.5762

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