GENERAL INFO

Title: 000146935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -1072.21330775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9520 6.8428 -2.3865 7.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3129 -156.9545 -145.7220 -3.9561 -6.7259 5.0717

JOB |

Energies

Energy Value Units
SCF Done: -1072.21332076 Eh
Zero-point correction 0.396048 Eh
Thermal correction to Energy 0.419807 Eh
Thermal correction to Enthalpy 0.420751 Eh
Thermal correction to Gibbs Free Energy 0.341452 Eh
Sum of electronic and zero-point Energies -1071.817273 Eh
Sum of electronic and thermal Energies -1071.793514 Eh
Sum of electronic and thermal Enthalpies -1071.792570 Eh
Sum of electronic and thermal Free Energies -1071.871868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8859 6.8776 2.3100 7.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3012 -157.0682 -145.9031 -5.5863 -6.9256 -2.8606

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