GENERAL INFO

Title: 000033721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21661
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: -325.467233932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7897 -0.0003 -0.1101 3.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6603 -38.6509 -42.9399 0.0012 4.1436 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -325.467233066 Eh
Zero-point correction 0.136355 Eh
Thermal correction to Energy 0.142918 Eh
Thermal correction to Enthalpy 0.143862 Eh
Thermal correction to Gibbs Free Energy 0.105898 Eh
Sum of electronic and zero-point Energies -325.330878 Eh
Sum of electronic and thermal Energies -325.324315 Eh
Sum of electronic and thermal Enthalpies -325.323371 Eh
Sum of electronic and thermal Free Energies -325.361335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7891 0.0000 0.1322 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9912 -38.6509 -42.9778 0.0000 -4.0327 0.0000

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