GENERAL INFO

Title: 000058770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -812.875415253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.6835 -0.0357 -3.0105 26.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
58.2429 -101.1592 -112.7449 -13.8675 9.9920 4.4642

JOB |

Energies

Energy Value Units
SCF Done: -812.875417113 Eh
Zero-point correction 0.471524 Eh
Thermal correction to Energy 0.495821 Eh
Thermal correction to Enthalpy 0.496765 Eh
Thermal correction to Gibbs Free Energy 0.414499 Eh
Sum of electronic and zero-point Energies -812.403893 Eh
Sum of electronic and thermal Energies -812.379596 Eh
Sum of electronic and thermal Enthalpies -812.378652 Eh
Sum of electronic and thermal Free Energies -812.460919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.8160 1.1007 -2.9530 26.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
47.8565 -99.7161 -113.1015 -20.5118 9.7582 3.5169

Report data Creative Commons License
This HTML file Creative Commons License