GENERAL INFO

Title: 000013387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10067
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: -325.497811321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4493 3.7154 -0.2307 4.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4821 -45.7097 -41.6022 6.0290 0.0149 0.1230

JOB |

Energies

Energy Value Units
SCF Done: -325.497793185 Eh
Zero-point correction 0.136120 Eh
Thermal correction to Energy 0.143177 Eh
Thermal correction to Enthalpy 0.144121 Eh
Thermal correction to Gibbs Free Energy 0.105107 Eh
Sum of electronic and zero-point Energies -325.361673 Eh
Sum of electronic and thermal Energies -325.354616 Eh
Sum of electronic and thermal Enthalpies -325.353672 Eh
Sum of electronic and thermal Free Energies -325.392687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0377 -3.9545 0.2562 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1871 -47.4541 -41.6050 -5.5123 -0.0153 0.2086

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