GENERAL INFO

Title: 000070685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -405.125305000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 -0.8479 -0.0013 0.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3311 -52.0826 -57.7381 -0.0556 -0.0007 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -405.125305578 Eh
Zero-point correction 0.209620 Eh
Thermal correction to Energy 0.221549 Eh
Thermal correction to Enthalpy 0.222494 Eh
Thermal correction to Gibbs Free Energy 0.170847 Eh
Sum of electronic and zero-point Energies -404.915686 Eh
Sum of electronic and thermal Energies -404.903756 Eh
Sum of electronic and thermal Enthalpies -404.902812 Eh
Sum of electronic and thermal Free Energies -404.954458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0736 -0.8483 0.0010 0.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3315 -52.1314 -57.7381 0.0238 -0.0006 -0.0047

Report data Creative Commons License
This HTML file Creative Commons License