GENERAL INFO

Title: 000236115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO
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: -365.855983908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2305 -1.3324 0.5404 1.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4094 -52.8733 -52.0711 1.6102 3.2855 -1.5931

JOB |

Energies

Energy Value Units
SCF Done: -365.855981118 Eh
Zero-point correction 0.183023 Eh
Thermal correction to Energy 0.192761 Eh
Thermal correction to Enthalpy 0.193706 Eh
Thermal correction to Gibbs Free Energy 0.148194 Eh
Sum of electronic and zero-point Energies -365.672958 Eh
Sum of electronic and thermal Energies -365.663220 Eh
Sum of electronic and thermal Enthalpies -365.662275 Eh
Sum of electronic and thermal Free Energies -365.707787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 -1.3497 0.4954 1.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3733 -52.7017 -52.2506 1.3398 3.2909 -1.6516

Report data Creative Commons License
This HTML file Creative Commons License