GENERAL INFO

Title: 000164858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104100
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: -326.590462819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0884 1.1478 -2.5918 2.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6717 -41.8897 -45.7327 -1.2544 -0.5326 -0.4875

JOB |

Energies

Energy Value Units
SCF Done: -326.590440290 Eh
Zero-point correction 0.154632 Eh
Thermal correction to Energy 0.163176 Eh
Thermal correction to Enthalpy 0.164120 Eh
Thermal correction to Gibbs Free Energy 0.120700 Eh
Sum of electronic and zero-point Energies -326.435809 Eh
Sum of electronic and thermal Energies -326.427264 Eh
Sum of electronic and thermal Enthalpies -326.426320 Eh
Sum of electronic and thermal Free Energies -326.469740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0791 -1.4323 2.4464 2.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7529 -41.9644 -45.9801 1.1732 0.9240 0.2014

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