GENERAL INFO

Title: 000018530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13454
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: -325.471802454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3227 1.7425 -0.0003 2.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1217 -38.5714 -44.6860 6.1708 -0.0013 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -325.471810850 Eh
Zero-point correction 0.133074 Eh
Thermal correction to Energy 0.141109 Eh
Thermal correction to Enthalpy 0.142053 Eh
Thermal correction to Gibbs Free Energy 0.101197 Eh
Sum of electronic and zero-point Energies -325.338737 Eh
Sum of electronic and thermal Energies -325.330702 Eh
Sum of electronic and thermal Enthalpies -325.329757 Eh
Sum of electronic and thermal Free Energies -325.370614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2377 -1.8503 0.0003 2.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6095 -39.1500 -44.6860 -6.6166 0.0011 0.0021

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