GENERAL INFO

Title: 000173548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 O 5
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: -1087.49243835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1815 -2.7988 -0.1360 5.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8825 -134.8903 -149.6394 14.5900 2.1938 3.8264

JOB |

Energies

Energy Value Units
SCF Done: -1087.49242895 Eh
Zero-point correction 0.389199 Eh
Thermal correction to Energy 0.414258 Eh
Thermal correction to Enthalpy 0.415203 Eh
Thermal correction to Gibbs Free Energy 0.330717 Eh
Sum of electronic and zero-point Energies -1087.103230 Eh
Sum of electronic and thermal Energies -1087.078170 Eh
Sum of electronic and thermal Enthalpies -1087.077226 Eh
Sum of electronic and thermal Free Energies -1087.161712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0170 2.9073 -0.8618 5.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0700 -138.9754 -148.0797 11.9874 -2.6708 -5.2664

Report data Creative Commons License
This HTML file Creative Commons License