GENERAL INFO

Title: 000296464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189727
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: -400.574858730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0503 0.1739 -0.5298 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7051 -56.0790 -45.2014 -5.2180 5.8819 1.2201

JOB |

Energies

Energy Value Units
SCF Done: -400.574863763 Eh
Zero-point correction 0.136367 Eh
Thermal correction to Energy 0.145941 Eh
Thermal correction to Enthalpy 0.146885 Eh
Thermal correction to Gibbs Free Energy 0.101259 Eh
Sum of electronic and zero-point Energies -400.438497 Eh
Sum of electronic and thermal Energies -400.428923 Eh
Sum of electronic and thermal Enthalpies -400.427979 Eh
Sum of electronic and thermal Free Energies -400.473605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9784 0.6262 0.5919 3.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4842 -57.7186 -45.4581 4.6555 5.8155 -2.0268

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