GENERAL INFO

Title: 000256952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32N2O4
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: -1114.13047913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6303 1.0442 1.1583 3.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7140 -163.8084 -155.7054 -10.6092 -8.4433 -5.0911

JOB |

Energies

Energy Value Units
SCF Done: -1114.13050897 Eh
Zero-point correction 0.483385 Eh
Thermal correction to Energy 0.511234 Eh
Thermal correction to Enthalpy 0.512178 Eh
Thermal correction to Gibbs Free Energy 0.420085 Eh
Sum of electronic and zero-point Energies -1113.647124 Eh
Sum of electronic and thermal Energies -1113.619275 Eh
Sum of electronic and thermal Enthalpies -1113.618331 Eh
Sum of electronic and thermal Free Energies -1113.710424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6569 1.0469 1.0925 3.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4990 -163.6985 -155.0353 -11.1402 -8.0248 -4.1836

Report data Creative Commons License
This HTML file Creative Commons License