GENERAL INFO

Title: 000021407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1
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: -326.697411091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8986 3.9397 -0.3747 4.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8683 -45.9387 -43.8836 5.1676 -1.4677 0.5531

JOB |

Energies

Energy Value Units
SCF Done: -326.697417304 Eh
Zero-point correction 0.156245 Eh
Thermal correction to Energy 0.165326 Eh
Thermal correction to Enthalpy 0.166270 Eh
Thermal correction to Gibbs Free Energy 0.121292 Eh
Sum of electronic and zero-point Energies -326.541172 Eh
Sum of electronic and thermal Energies -326.532091 Eh
Sum of electronic and thermal Enthalpies -326.531147 Eh
Sum of electronic and thermal Free Energies -326.576125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8407 -3.9662 -0.1782 4.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7888 -46.4974 -43.7739 -5.4720 0.7079 0.3158

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