GENERAL INFO

Title: 000264990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO2
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: -400.641176876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2976 3.2196 0.0840 5.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4579 -48.3773 -48.3663 0.1391 -1.3296 1.0206

JOB |

Energies

Energy Value Units
SCF Done: -400.641215156 Eh
Zero-point correction 0.141417 Eh
Thermal correction to Energy 0.148996 Eh
Thermal correction to Enthalpy 0.149940 Eh
Thermal correction to Gibbs Free Energy 0.109420 Eh
Sum of electronic and zero-point Energies -400.499798 Eh
Sum of electronic and thermal Energies -400.492220 Eh
Sum of electronic and thermal Enthalpies -400.491275 Eh
Sum of electronic and thermal Free Energies -400.531795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3045 0.7061 0.4521 5.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0178 -49.9914 -47.4023 1.9859 0.1206 0.9616

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