GENERAL INFO

Title: 000079732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 3 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: -750.092327427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8749 0.9519 -0.1159 4.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3818 -107.9336 -107.8670 -3.2026 1.3037 -0.0933

JOB |

Energies

Energy Value Units
SCF Done: -750.092315742 Eh
Zero-point correction 0.390066 Eh
Thermal correction to Energy 0.411696 Eh
Thermal correction to Enthalpy 0.412640 Eh
Thermal correction to Gibbs Free Energy 0.336248 Eh
Sum of electronic and zero-point Energies -749.702250 Eh
Sum of electronic and thermal Energies -749.680620 Eh
Sum of electronic and thermal Enthalpies -749.679676 Eh
Sum of electronic and thermal Free Energies -749.756068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8728 -0.9680 -0.0546 4.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9861 -107.9032 -107.8927 -3.5742 -0.4526 0.0167

Report data Creative Commons License
This HTML file Creative Commons License