GENERAL INFO

Title: 000023551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -922.150208972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2007 -1.8114 -0.0143 4.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8619 -128.6559 -129.7211 4.1876 -2.1910 -3.1294

JOB |

Energies

Energy Value Units
SCF Done: -922.150201018 Eh
Zero-point correction 0.403416 Eh
Thermal correction to Energy 0.425541 Eh
Thermal correction to Enthalpy 0.426485 Eh
Thermal correction to Gibbs Free Energy 0.349683 Eh
Sum of electronic and zero-point Energies -921.746785 Eh
Sum of electronic and thermal Energies -921.724660 Eh
Sum of electronic and thermal Enthalpies -921.723716 Eh
Sum of electronic and thermal Free Energies -921.800518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2116 -1.7846 -0.0627 4.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9411 -129.1296 -129.4770 -4.7034 -2.3826 3.1274

Report data Creative Commons License
This HTML file Creative Commons License