GENERAL INFO

Title: 000136433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -326.627186718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8332 -0.6120 0.1407 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3625 -42.2138 -44.5792 -2.6704 0.2160 0.3459

JOB |

Energies

Energy Value Units
SCF Done: -326.627192085 Eh
Zero-point correction 0.154171 Eh
Thermal correction to Energy 0.163345 Eh
Thermal correction to Enthalpy 0.164289 Eh
Thermal correction to Gibbs Free Energy 0.120076 Eh
Sum of electronic and zero-point Energies -326.473021 Eh
Sum of electronic and thermal Energies -326.463847 Eh
Sum of electronic and thermal Enthalpies -326.462903 Eh
Sum of electronic and thermal Free Energies -326.507116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8479 0.6066 0.0407 1.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2788 -42.7245 -44.2110 2.5563 0.5570 0.9167

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