GENERAL INFO

Title: 000121367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -882.905241049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9036 -4.3717 -1.6889 6.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0197 -118.6245 -123.0184 -2.0181 0.3881 3.1158

JOB |

Energies

Energy Value Units
SCF Done: -882.905191730 Eh
Zero-point correction 0.376310 Eh
Thermal correction to Energy 0.396727 Eh
Thermal correction to Enthalpy 0.397671 Eh
Thermal correction to Gibbs Free Energy 0.323911 Eh
Sum of electronic and zero-point Energies -882.528882 Eh
Sum of electronic and thermal Energies -882.508465 Eh
Sum of electronic and thermal Enthalpies -882.507521 Eh
Sum of electronic and thermal Free Energies -882.581280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8790 -4.6699 -0.5914 6.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5030 -118.3007 -124.0561 -2.3746 0.6994 2.3304

Report data Creative Commons License
This HTML file Creative Commons License