GENERAL INFO

Title: 000038530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24851
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: -1111.67942248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4904 -6.9806 -0.6967 7.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4175 -161.9113 -141.0670 -6.6127 -5.0755 -3.4703

JOB |

Energies

Energy Value Units
SCF Done: -1111.67920599 Eh
Zero-point correction 0.436302 Eh
Thermal correction to Energy 0.462273 Eh
Thermal correction to Enthalpy 0.463217 Eh
Thermal correction to Gibbs Free Energy 0.376808 Eh
Sum of electronic and zero-point Energies -1111.242904 Eh
Sum of electronic and thermal Energies -1111.216933 Eh
Sum of electronic and thermal Enthalpies -1111.215989 Eh
Sum of electronic and thermal Free Energies -1111.302398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9731 7.4303 1.5170 7.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3392 -155.3983 -142.2902 2.4609 1.3557 -4.0720

Report data Creative Commons License
This HTML file Creative Commons License