GENERAL INFO

Title: 000146298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -848.363793040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8156 0.5540 0.0014 0.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9491 -132.2460 -115.8453 -9.8045 -0.0059 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -848.363791696 Eh
Zero-point correction 0.430996 Eh
Thermal correction to Energy 0.455517 Eh
Thermal correction to Enthalpy 0.456461 Eh
Thermal correction to Gibbs Free Energy 0.372730 Eh
Sum of electronic and zero-point Energies -847.932796 Eh
Sum of electronic and thermal Energies -847.908275 Eh
Sum of electronic and thermal Enthalpies -847.907331 Eh
Sum of electronic and thermal Free Energies -847.991062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8135 -0.5570 -0.0005 0.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1616 -132.3226 -115.8453 -9.8808 -0.0210 -0.0034

Report data Creative Commons License
This HTML file Creative Commons License