GENERAL INFO

Title: 000239819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO
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: -367.083718785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5102 0.4174 0.9708 1.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3988 -50.8337 -52.2281 -0.7164 -6.7630 -1.7007

JOB |

Energies

Energy Value Units
SCF Done: -367.083696957 Eh
Zero-point correction 0.205413 Eh
Thermal correction to Energy 0.216198 Eh
Thermal correction to Enthalpy 0.217142 Eh
Thermal correction to Gibbs Free Energy 0.169049 Eh
Sum of electronic and zero-point Energies -366.878284 Eh
Sum of electronic and thermal Energies -366.867499 Eh
Sum of electronic and thermal Enthalpies -366.866555 Eh
Sum of electronic and thermal Free Energies -366.914648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5524 0.1141 -1.0290 1.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5568 -50.3146 -52.5234 -0.8190 -6.8797 0.5147

Report data Creative Commons License
This HTML file Creative Commons License