GENERAL INFO

Title: 000016501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12370
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: -325.439370164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7640 -4.0832 -0.1877 4.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5965 -42.9602 -42.0536 8.0447 -3.7651 0.8772

JOB |

Energies

Energy Value Units
SCF Done: -325.439367564 Eh
Zero-point correction 0.132468 Eh
Thermal correction to Energy 0.140993 Eh
Thermal correction to Enthalpy 0.141937 Eh
Thermal correction to Gibbs Free Energy 0.098484 Eh
Sum of electronic and zero-point Energies -325.306900 Eh
Sum of electronic and thermal Energies -325.298375 Eh
Sum of electronic and thermal Enthalpies -325.297431 Eh
Sum of electronic and thermal Free Energies -325.340883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5410 -4.2164 0.3375 4.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8051 -44.4538 -41.8962 -9.1995 -3.3339 -0.7547

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