GENERAL INFO

Title: 000089417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1202.56582830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5477 0.6870 -1.9450 2.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7378 -130.8403 -163.5767 -14.9862 5.1458 1.4281

JOB |

Energies

Energy Value Units
SCF Done: -1202.56579370 Eh
Zero-point correction 0.412948 Eh
Thermal correction to Energy 0.439786 Eh
Thermal correction to Enthalpy 0.440731 Eh
Thermal correction to Gibbs Free Energy 0.352926 Eh
Sum of electronic and zero-point Energies -1202.152846 Eh
Sum of electronic and thermal Energies -1202.126007 Eh
Sum of electronic and thermal Enthalpies -1202.125063 Eh
Sum of electronic and thermal Free Energies -1202.212868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3305 0.6981 1.9887 2.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6373 -130.5918 -164.7958 14.2961 5.1116 -3.2728

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