GENERAL INFO

Title: 000046556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -614.491460356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4019 2.8217 0.0465 17.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
17.3695 -74.8700 -73.2018 15.6301 0.7427 0.0676

JOB |

Energies

Energy Value Units
SCF Done: -614.491467705 Eh
Zero-point correction 0.303397 Eh
Thermal correction to Energy 0.320021 Eh
Thermal correction to Enthalpy 0.320965 Eh
Thermal correction to Gibbs Free Energy 0.256999 Eh
Sum of electronic and zero-point Energies -614.188071 Eh
Sum of electronic and thermal Energies -614.171447 Eh
Sum of electronic and thermal Enthalpies -614.170503 Eh
Sum of electronic and thermal Free Energies -614.234469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8743 -2.5944 0.0153 17.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
13.1529 -74.6684 -73.2083 17.0185 0.0457 -0.0456

Report data Creative Commons License
This HTML file Creative Commons License