GENERAL INFO

Title: 000050785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32714
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: -882.900058104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6252 4.1363 0.5540 4.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2970 -121.4174 -123.9453 13.1737 -1.0217 -1.9802

JOB |

Energies

Energy Value Units
SCF Done: -882.900016288 Eh
Zero-point correction 0.375820 Eh
Thermal correction to Energy 0.396838 Eh
Thermal correction to Enthalpy 0.397782 Eh
Thermal correction to Gibbs Free Energy 0.322259 Eh
Sum of electronic and zero-point Energies -882.524196 Eh
Sum of electronic and thermal Energies -882.503179 Eh
Sum of electronic and thermal Enthalpies -882.502234 Eh
Sum of electronic and thermal Free Energies -882.577757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6311 -4.1598 -0.2838 4.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5192 -122.0079 -123.6642 -13.5601 2.2188 -2.2440

Report data Creative Commons License
This HTML file Creative Commons License