GENERAL INFO

Title: 000053204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1162.36455434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3509 4.6297 -1.6756 5.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8906 -142.8076 -131.8008 -5.2244 -2.0092 -10.3685

JOB |

Energies

Energy Value Units
SCF Done: -1162.36451551 Eh
Zero-point correction 0.379565 Eh
Thermal correction to Energy 0.404961 Eh
Thermal correction to Enthalpy 0.405906 Eh
Thermal correction to Gibbs Free Energy 0.321820 Eh
Sum of electronic and zero-point Energies -1161.984951 Eh
Sum of electronic and thermal Energies -1161.959554 Eh
Sum of electronic and thermal Enthalpies -1161.958610 Eh
Sum of electronic and thermal Free Energies -1162.042695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3681 4.6552 1.5883 5.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4610 -143.5366 -131.9279 5.6913 -3.7739 9.6163

Report data Creative Commons License
This HTML file Creative Commons License