GENERAL INFO

Title: 000066970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -288.592829181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4863 0.6160 0.6866 1.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4190 -39.4597 -37.5722 -4.2808 2.6637 1.7196

JOB |

Energies

Energy Value Units
SCF Done: -288.592820636 Eh
Zero-point correction 0.150401 Eh
Thermal correction to Energy 0.158890 Eh
Thermal correction to Enthalpy 0.159834 Eh
Thermal correction to Gibbs Free Energy 0.117497 Eh
Sum of electronic and zero-point Energies -288.442420 Eh
Sum of electronic and thermal Energies -288.433930 Eh
Sum of electronic and thermal Enthalpies -288.432986 Eh
Sum of electronic and thermal Free Energies -288.475324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4999 0.6444 0.6498 1.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2780 -39.3449 -37.8922 -4.1170 2.6715 1.8548

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