GENERAL INFO

Title: 000024688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2
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: -401.737924015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4521 -0.4363 -1.5384 2.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9706 -50.2258 -47.9715 0.6315 2.2223 0.8719

JOB |

Energies

Energy Value Units
SCF Done: -401.737985757 Eh
Zero-point correction 0.157874 Eh
Thermal correction to Energy 0.167874 Eh
Thermal correction to Enthalpy 0.168818 Eh
Thermal correction to Gibbs Free Energy 0.122303 Eh
Sum of electronic and zero-point Energies -401.580112 Eh
Sum of electronic and thermal Energies -401.570112 Eh
Sum of electronic and thermal Enthalpies -401.569168 Eh
Sum of electronic and thermal Free Energies -401.615683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5592 0.2558 1.3982 2.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9222 -49.9438 -47.9110 0.6811 1.6020 -1.8525

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