GENERAL INFO

Title: 000170814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101996
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: -326.618156920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0442 0.2208 0.0415 1.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2689 -44.1363 -44.5045 -1.6556 2.5127 -0.5226

JOB |

Energies

Energy Value Units
SCF Done: -326.618152717 Eh
Zero-point correction 0.153875 Eh
Thermal correction to Energy 0.162979 Eh
Thermal correction to Enthalpy 0.163924 Eh
Thermal correction to Gibbs Free Energy 0.120165 Eh
Sum of electronic and zero-point Energies -326.464277 Eh
Sum of electronic and thermal Energies -326.455173 Eh
Sum of electronic and thermal Enthalpies -326.454229 Eh
Sum of electronic and thermal Free Energies -326.497988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0467 0.2092 -0.0372 1.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3040 -44.1494 -44.4816 1.6614 2.4996 0.4974

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