GENERAL INFO

Title: 000017540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 1 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: -831.174393400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2415 -0.3281 -1.8297 1.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3255 -107.7371 -122.3745 4.2635 3.8215 1.3503

JOB |

Energies

Energy Value Units
SCF Done: -831.174424586 Eh
Zero-point correction 0.427745 Eh
Thermal correction to Energy 0.448213 Eh
Thermal correction to Enthalpy 0.449157 Eh
Thermal correction to Gibbs Free Energy 0.376836 Eh
Sum of electronic and zero-point Energies -830.746679 Eh
Sum of electronic and thermal Energies -830.726211 Eh
Sum of electronic and thermal Enthalpies -830.725267 Eh
Sum of electronic and thermal Free Energies -830.797589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4480 0.3675 1.7830 1.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8358 -114.0592 -122.7065 3.1345 -0.6705 -3.2672

Report data Creative Commons License
This HTML file Creative Commons License