GENERAL INFO

Title: 000069653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -325.469250019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2833 3.7627 1.3941 4.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5162 -42.6361 -42.7779 -4.1834 -1.7072 -0.5562

JOB |

Energies

Energy Value Units
SCF Done: -325.469250504 Eh
Zero-point correction 0.132864 Eh
Thermal correction to Energy 0.141373 Eh
Thermal correction to Enthalpy 0.142317 Eh
Thermal correction to Gibbs Free Energy 0.098633 Eh
Sum of electronic and zero-point Energies -325.336386 Eh
Sum of electronic and thermal Energies -325.327878 Eh
Sum of electronic and thermal Enthalpies -325.326934 Eh
Sum of electronic and thermal Free Energies -325.370618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2389 -3.8897 -0.9974 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3968 -43.1558 -42.6626 4.1465 1.2077 -0.6124

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