GENERAL INFO

Title: 000111279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88564
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: -326.659648293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3506 2.1136 -0.4368 2.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6979 -47.8055 -41.0557 3.6003 -0.8155 0.4917

JOB |

Energies

Energy Value Units
SCF Done: -326.659638882 Eh
Zero-point correction 0.157621 Eh
Thermal correction to Energy 0.165296 Eh
Thermal correction to Enthalpy 0.166240 Eh
Thermal correction to Gibbs Free Energy 0.126044 Eh
Sum of electronic and zero-point Energies -326.502018 Eh
Sum of electronic and thermal Energies -326.494343 Eh
Sum of electronic and thermal Enthalpies -326.493399 Eh
Sum of electronic and thermal Free Energies -326.533595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 -2.4949 0.1247 2.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7694 -49.7683 -41.0395 -1.3480 0.4281 -0.4032

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