GENERAL INFO

Title: 000277800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O5
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: -1222.54479788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8265 2.9285 0.7566 3.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7796 -135.4435 -157.8547 13.8294 15.2291 7.2995

JOB |

Energies

Energy Value Units
SCF Done: -1222.54478872 Eh
Zero-point correction 0.399863 Eh
Thermal correction to Energy 0.427091 Eh
Thermal correction to Enthalpy 0.428035 Eh
Thermal correction to Gibbs Free Energy 0.340053 Eh
Sum of electronic and zero-point Energies -1222.144925 Eh
Sum of electronic and thermal Energies -1222.117698 Eh
Sum of electronic and thermal Enthalpies -1222.116754 Eh
Sum of electronic and thermal Free Energies -1222.204736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 -2.9578 -1.0438 3.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1123 -140.9875 -159.6714 -6.7184 -12.6816 4.7960

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