GENERAL INFO

Title: 000270197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O5
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: -1086.29351323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2419 1.7395 -0.0567 8.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1564 -121.1145 -139.3857 -2.9889 12.3522 0.3371

JOB |

Energies

Energy Value Units
SCF Done: -1086.29347321 Eh
Zero-point correction 0.369242 Eh
Thermal correction to Energy 0.393561 Eh
Thermal correction to Enthalpy 0.394505 Eh
Thermal correction to Gibbs Free Energy 0.314995 Eh
Sum of electronic and zero-point Energies -1085.924231 Eh
Sum of electronic and thermal Energies -1085.899913 Eh
Sum of electronic and thermal Enthalpies -1085.898968 Eh
Sum of electronic and thermal Free Energies -1085.978478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8785 -2.8864 -0.7470 8.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8205 -122.9743 -136.9274 -1.3841 -13.9846 4.1692

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