GENERAL INFO

Title: 000030374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20872
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: -882.903773098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1279 0.3213 -1.8807 2.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1026 -117.4224 -123.3496 3.8077 7.1959 3.3304

JOB |

Energies

Energy Value Units
SCF Done: -882.903768937 Eh
Zero-point correction 0.375090 Eh
Thermal correction to Energy 0.395657 Eh
Thermal correction to Enthalpy 0.396601 Eh
Thermal correction to Gibbs Free Energy 0.324569 Eh
Sum of electronic and zero-point Energies -882.528679 Eh
Sum of electronic and thermal Energies -882.508112 Eh
Sum of electronic and thermal Enthalpies -882.507167 Eh
Sum of electronic and thermal Free Energies -882.579200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 1.0731 1.5792 2.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4542 -116.9359 -123.8471 -7.8362 -2.8943 -2.7524

Report data Creative Commons License
This HTML file Creative Commons License