GENERAL INFO

Title: 000000824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1325
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: -401.831754002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 -0.6176 -0.8064 1.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2905 -46.2909 -50.6178 1.4030 4.1211 -0.9312

JOB |

Energies

Energy Value Units
SCF Done: -401.831725332 Eh
Zero-point correction 0.160210 Eh
Thermal correction to Energy 0.170200 Eh
Thermal correction to Enthalpy 0.171144 Eh
Thermal correction to Gibbs Free Energy 0.124376 Eh
Sum of electronic and zero-point Energies -401.671515 Eh
Sum of electronic and thermal Energies -401.661526 Eh
Sum of electronic and thermal Enthalpies -401.660581 Eh
Sum of electronic and thermal Free Energies -401.707349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 -0.6959 -0.7361 1.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0994 -46.7538 -50.3389 2.0213 3.9377 -1.5424

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