GENERAL INFO

Title: 000103781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 4
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: -1164.52945839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7174 2.1475 2.9144 5.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5030 -148.8170 -148.4630 -32.2950 -5.9860 0.4625

JOB |

Energies

Energy Value Units
SCF Done: -1164.52940232 Eh
Zero-point correction 0.408747 Eh
Thermal correction to Energy 0.434573 Eh
Thermal correction to Enthalpy 0.435517 Eh
Thermal correction to Gibbs Free Energy 0.351713 Eh
Sum of electronic and zero-point Energies -1164.120655 Eh
Sum of electronic and thermal Energies -1164.094829 Eh
Sum of electronic and thermal Enthalpies -1164.093885 Eh
Sum of electronic and thermal Free Energies -1164.177690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7044 -2.0822 2.9811 5.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5369 -150.3739 -147.9049 -33.2726 7.5362 -0.7986

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