GENERAL INFO

Title: 000168601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -639.508668901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6383 0.4395 -3.6384 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1037 -89.3013 -97.1888 1.0423 -10.0524 0.7371

JOB |

Energies

Energy Value Units
SCF Done: -639.508655031 Eh
Zero-point correction 0.362512 Eh
Thermal correction to Energy 0.378841 Eh
Thermal correction to Enthalpy 0.379785 Eh
Thermal correction to Gibbs Free Energy 0.319009 Eh
Sum of electronic and zero-point Energies -639.146143 Eh
Sum of electronic and thermal Energies -639.129814 Eh
Sum of electronic and thermal Enthalpies -639.128870 Eh
Sum of electronic and thermal Free Energies -639.189646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5627 0.4729 -3.6467 3.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7430 -89.3704 -97.6909 1.2869 -10.1944 1.0679

Report data Creative Commons License
This HTML file Creative Commons License