GENERAL INFO

Title: 000032080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 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: -1017.08902539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8465 -0.1195 1.0902 3.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0262 -126.6248 -131.7560 8.2274 1.2431 5.4757

JOB |

Energies

Energy Value Units
SCF Done: -1017.08904840 Eh
Zero-point correction 0.393349 Eh
Thermal correction to Energy 0.416830 Eh
Thermal correction to Enthalpy 0.417774 Eh
Thermal correction to Gibbs Free Energy 0.339081 Eh
Sum of electronic and zero-point Energies -1016.695699 Eh
Sum of electronic and thermal Energies -1016.672218 Eh
Sum of electronic and thermal Enthalpies -1016.671274 Eh
Sum of electronic and thermal Free Energies -1016.749967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8516 -0.0447 1.0830 3.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7670 -125.1738 -132.8492 8.7252 -0.3994 -4.7265

Report data Creative Commons License
This HTML file Creative Commons License