GENERAL INFO

Title: 000203146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1033.22114816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5015 0.6763 0.0784 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3125 -130.4595 -149.3346 8.2489 13.5090 -2.9691

JOB |

Energies

Energy Value Units
SCF Done: -1033.22117949 Eh
Zero-point correction 0.381274 Eh
Thermal correction to Energy 0.405192 Eh
Thermal correction to Enthalpy 0.406136 Eh
Thermal correction to Gibbs Free Energy 0.324246 Eh
Sum of electronic and zero-point Energies -1032.839905 Eh
Sum of electronic and thermal Energies -1032.815988 Eh
Sum of electronic and thermal Enthalpies -1032.815044 Eh
Sum of electronic and thermal Free Energies -1032.896933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5591 0.2261 0.3480 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0476 -149.9500 -130.5710 -13.9912 0.8674 1.7734

Report data Creative Commons License
This HTML file Creative Commons License