GENERAL INFO

Title: 000007972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5669
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: -326.640498026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8736 -0.0001 -0.0232 1.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3371 -38.4593 -45.5747 -0.0005 -2.4705 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -326.640492498 Eh
Zero-point correction 0.158434 Eh
Thermal correction to Energy 0.165424 Eh
Thermal correction to Enthalpy 0.166368 Eh
Thermal correction to Gibbs Free Energy 0.127915 Eh
Sum of electronic and zero-point Energies -326.482059 Eh
Sum of electronic and thermal Energies -326.475069 Eh
Sum of electronic and thermal Enthalpies -326.474125 Eh
Sum of electronic and thermal Free Energies -326.512578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8724 0.0000 -0.0716 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3282 -38.4594 -45.7014 0.0001 -2.4876 0.0000

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