GENERAL INFO

Title: 000203168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 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: -1111.72302346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4560 0.1678 0.0348 2.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7815 -146.9046 -161.3616 4.5197 5.8084 -8.5741

JOB |

Energies

Energy Value Units
SCF Done: -1111.72297251 Eh
Zero-point correction 0.436713 Eh
Thermal correction to Energy 0.463563 Eh
Thermal correction to Enthalpy 0.464507 Eh
Thermal correction to Gibbs Free Energy 0.374490 Eh
Sum of electronic and zero-point Energies -1111.286260 Eh
Sum of electronic and thermal Energies -1111.259410 Eh
Sum of electronic and thermal Enthalpies -1111.258466 Eh
Sum of electronic and thermal Free Energies -1111.348483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4457 -0.0307 0.2814 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5709 -164.8706 -143.2705 -9.5030 -0.0527 1.6827

Report data Creative Commons License
This HTML file Creative Commons License