GENERAL INFO

Title: 000027387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 3 O 1
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: -903.437599222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5770 -1.7753 -3.4380 5.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6461 -133.6850 -128.1989 -0.9602 -10.2157 -1.8174

JOB |

Energies

Energy Value Units
SCF Done: -903.437635307 Eh
Zero-point correction 0.435426 Eh
Thermal correction to Energy 0.459800 Eh
Thermal correction to Enthalpy 0.460744 Eh
Thermal correction to Gibbs Free Energy 0.376231 Eh
Sum of electronic and zero-point Energies -903.002209 Eh
Sum of electronic and thermal Energies -902.977836 Eh
Sum of electronic and thermal Enthalpies -902.976891 Eh
Sum of electronic and thermal Free Energies -903.061405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5805 1.9245 3.3531 5.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5341 -133.8274 -128.1253 2.1061 11.6071 -1.5072

Report data Creative Commons License
This HTML file Creative Commons License