GENERAL INFO

Title: 000077922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53490
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: -401.856690974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3273 -2.3708 -0.0117 2.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1088 -50.4967 -49.6359 -7.6750 -0.0179 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -401.856693327 Eh
Zero-point correction 0.159579 Eh
Thermal correction to Energy 0.169425 Eh
Thermal correction to Enthalpy 0.170369 Eh
Thermal correction to Gibbs Free Energy 0.125613 Eh
Sum of electronic and zero-point Energies -401.697114 Eh
Sum of electronic and thermal Energies -401.687268 Eh
Sum of electronic and thermal Enthalpies -401.686324 Eh
Sum of electronic and thermal Free Energies -401.731081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2156 2.3833 0.0001 2.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4165 -51.1397 -49.6357 -7.1751 -0.0007 0.0001

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