GENERAL INFO

Title: 000023590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -792.853898247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 0.7308 0.6757 1.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1261 -114.8792 -117.8194 2.0424 -4.1780 -0.4796

JOB |

Energies

Energy Value Units
SCF Done: -792.853796493 Eh
Zero-point correction 0.400044 Eh
Thermal correction to Energy 0.422940 Eh
Thermal correction to Enthalpy 0.423884 Eh
Thermal correction to Gibbs Free Energy 0.344229 Eh
Sum of electronic and zero-point Energies -792.453752 Eh
Sum of electronic and thermal Energies -792.430857 Eh
Sum of electronic and thermal Enthalpies -792.429912 Eh
Sum of electronic and thermal Free Energies -792.509567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4706 -0.8265 -0.6310 1.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2531 -114.1881 -117.4050 -3.2622 4.6327 -1.3108

Report data Creative Commons License
This HTML file Creative Commons License