GENERAL INFO

Title: 000095739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60680
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: -401.831020282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 0.2808 -1.4395 2.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5077 -49.4794 -50.5732 -8.0540 -0.3501 0.6238

JOB |

Energies

Energy Value Units
SCF Done: -401.830980161 Eh
Zero-point correction 0.159333 Eh
Thermal correction to Energy 0.169425 Eh
Thermal correction to Enthalpy 0.170369 Eh
Thermal correction to Gibbs Free Energy 0.124580 Eh
Sum of electronic and zero-point Energies -401.671647 Eh
Sum of electronic and thermal Energies -401.661555 Eh
Sum of electronic and thermal Enthalpies -401.660611 Eh
Sum of electronic and thermal Free Energies -401.706400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4119 -0.7087 1.2691 2.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2642 -50.9811 -50.4934 7.6292 2.0175 0.2854

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