GENERAL INFO

Title: 000079341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51419
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: -326.659570443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0819 -1.3769 0.0849 1.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5844 -41.0805 -44.9522 -3.6869 3.9316 1.7733

JOB |

Energies

Energy Value Units
SCF Done: -326.659568934 Eh
Zero-point correction 0.159510 Eh
Thermal correction to Energy 0.166419 Eh
Thermal correction to Enthalpy 0.167363 Eh
Thermal correction to Gibbs Free Energy 0.129166 Eh
Sum of electronic and zero-point Energies -326.500058 Eh
Sum of electronic and thermal Energies -326.493150 Eh
Sum of electronic and thermal Enthalpies -326.492206 Eh
Sum of electronic and thermal Free Energies -326.530403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1169 1.3737 0.0903 1.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3240 -41.2704 -45.0474 -3.6283 -3.8672 -1.8518

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