GENERAL INFO

Title: 000050717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 2
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: -961.411797185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2438 2.6932 0.0255 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2636 -135.7584 -133.9557 -15.9234 -0.4152 -1.8651

JOB |

Energies

Energy Value Units
SCF Done: -961.411675064 Eh
Zero-point correction 0.431088 Eh
Thermal correction to Energy 0.453536 Eh
Thermal correction to Enthalpy 0.454481 Eh
Thermal correction to Gibbs Free Energy 0.379295 Eh
Sum of electronic and zero-point Energies -960.980587 Eh
Sum of electronic and thermal Energies -960.958139 Eh
Sum of electronic and thermal Enthalpies -960.957194 Eh
Sum of electronic and thermal Free Energies -961.032380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1590 2.6694 0.8174 4.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3087 -133.6193 -135.2052 -17.1332 -5.1812 -1.9485

Report data Creative Commons License
This HTML file Creative Commons License