GENERAL INFO

Title: 000012957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10403
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: -326.700652178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3171 3.7533 -0.0092 3.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2582 -43.8149 -44.4757 6.9239 -0.0102 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -326.700672006 Eh
Zero-point correction 0.155624 Eh
Thermal correction to Energy 0.164476 Eh
Thermal correction to Enthalpy 0.165421 Eh
Thermal correction to Gibbs Free Energy 0.122221 Eh
Sum of electronic and zero-point Energies -326.545048 Eh
Sum of electronic and thermal Energies -326.536196 Eh
Sum of electronic and thermal Enthalpies -326.535251 Eh
Sum of electronic and thermal Free Energies -326.578451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9745 -3.8561 0.0019 3.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1167 -45.4074 -44.4752 6.9931 -0.0027 0.0154

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