GENERAL INFO

Title: 000090908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60367
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: -326.648565509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5970 -1.3439 -1.9634 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1203 -42.4168 -44.2249 4.2588 2.2906 1.4333

JOB |

Energies

Energy Value Units
SCF Done: -326.648559091 Eh
Zero-point correction 0.157983 Eh
Thermal correction to Energy 0.165719 Eh
Thermal correction to Enthalpy 0.166664 Eh
Thermal correction to Gibbs Free Energy 0.125363 Eh
Sum of electronic and zero-point Energies -326.490576 Eh
Sum of electronic and thermal Energies -326.482840 Eh
Sum of electronic and thermal Enthalpies -326.481896 Eh
Sum of electronic and thermal Free Energies -326.523196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6638 -1.3996 1.9021 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9758 -42.4045 -44.5803 -4.2707 1.9270 -1.1924

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