GENERAL INFO

Title: 000220878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13NO
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: -327.863295938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6332 -1.0081 -0.7324 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9876 -50.7463 -40.1851 0.0599 1.2685 -0.6436

JOB |

Energies

Energy Value Units
SCF Done: -327.863283438 Eh
Zero-point correction 0.176941 Eh
Thermal correction to Energy 0.186594 Eh
Thermal correction to Enthalpy 0.187538 Eh
Thermal correction to Gibbs Free Energy 0.144018 Eh
Sum of electronic and zero-point Energies -327.686343 Eh
Sum of electronic and thermal Energies -327.676689 Eh
Sum of electronic and thermal Enthalpies -327.675745 Eh
Sum of electronic and thermal Free Energies -327.719265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6062 0.9626 -0.8447 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0135 -50.5572 -40.3410 -0.1278 -1.2860 1.3809

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