GENERAL INFO

Title: 000289456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O
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: -886.224224593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0856 3.2455 4.7214 5.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4693 -123.2205 -137.1147 4.6068 16.3343 0.8495

JOB |

Energies

Energy Value Units
SCF Done: -886.224165514 Eh
Zero-point correction 0.422718 Eh
Thermal correction to Energy 0.446027 Eh
Thermal correction to Enthalpy 0.446971 Eh
Thermal correction to Gibbs Free Energy 0.364616 Eh
Sum of electronic and zero-point Energies -885.801447 Eh
Sum of electronic and thermal Energies -885.778139 Eh
Sum of electronic and thermal Enthalpies -885.777195 Eh
Sum of electronic and thermal Free Energies -885.859549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0705 4.6615 -3.3312 5.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5583 -124.8050 -135.7530 -11.2734 14.9845 3.9182

Report data Creative Commons License
This HTML file Creative Commons License