GENERAL INFO

Title: 000152431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -367.463737538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3521 -1.2963 1.3738 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4232 -41.3933 -45.1209 -2.1975 3.7423 -0.5949

JOB |

Energies

Energy Value Units
SCF Done: -367.463714701 Eh
Zero-point correction 0.220156 Eh
Thermal correction to Energy 0.230756 Eh
Thermal correction to Enthalpy 0.231700 Eh
Thermal correction to Gibbs Free Energy 0.185557 Eh
Sum of electronic and zero-point Energies -367.243559 Eh
Sum of electronic and thermal Energies -367.232959 Eh
Sum of electronic and thermal Enthalpies -367.232014 Eh
Sum of electronic and thermal Free Energies -367.278158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3058 -1.3121 1.3122 3.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5592 -41.1526 -44.3163 -2.6160 4.5645 -0.8669

Report data Creative Commons License
This HTML file Creative Commons License