GENERAL INFO

Title: 000030949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 4 O 1
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: -995.562173758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7898 0.6762 0.3039 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2704 -132.4001 -144.2779 16.6139 -0.6241 1.7107

JOB |

Energies

Energy Value Units
SCF Done: -995.562206449 Eh
Zero-point correction 0.435241 Eh
Thermal correction to Energy 0.460142 Eh
Thermal correction to Enthalpy 0.461086 Eh
Thermal correction to Gibbs Free Energy 0.375917 Eh
Sum of electronic and zero-point Energies -995.126966 Eh
Sum of electronic and thermal Energies -995.102064 Eh
Sum of electronic and thermal Enthalpies -995.101120 Eh
Sum of electronic and thermal Free Energies -995.186290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7235 0.9224 0.4442 3.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5151 -134.6743 -144.2480 17.1739 -0.9510 0.9683

Report data Creative Commons License
This HTML file Creative Commons License