GENERAL INFO

Title: 000093837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64867
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: -327.841870142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8403 -1.6475 1.2488 2.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6422 -42.4796 -43.9872 1.1148 -0.0370 -0.1358

JOB |

Energies

Energy Value Units
SCF Done: -327.841887974 Eh
Zero-point correction 0.177798 Eh
Thermal correction to Energy 0.187516 Eh
Thermal correction to Enthalpy 0.188460 Eh
Thermal correction to Gibbs Free Energy 0.143424 Eh
Sum of electronic and zero-point Energies -327.664090 Eh
Sum of electronic and thermal Energies -327.654372 Eh
Sum of electronic and thermal Enthalpies -327.653428 Eh
Sum of electronic and thermal Free Energies -327.698464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8071 1.7443 1.1630 2.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7528 -42.4921 -44.0735 1.0180 -0.1211 -0.0207

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