GENERAL INFO

Title: 000085194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -327.844012660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5486 -0.0961 -0.9515 1.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0734 -43.1858 -46.6518 -1.8020 -2.5336 4.2418

JOB |

Energies

Energy Value Units
SCF Done: -327.843987109 Eh
Zero-point correction 0.177512 Eh
Thermal correction to Energy 0.187243 Eh
Thermal correction to Enthalpy 0.188187 Eh
Thermal correction to Gibbs Free Energy 0.142564 Eh
Sum of electronic and zero-point Energies -327.666475 Eh
Sum of electronic and thermal Energies -327.656744 Eh
Sum of electronic and thermal Enthalpies -327.655800 Eh
Sum of electronic and thermal Free Energies -327.701423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5279 -0.1015 0.9626 1.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0967 -43.0927 -46.6829 1.6676 -2.7965 -4.0451

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