GENERAL INFO

Title: 000136457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69598
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: -326.618604545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9942 0.0210 0.1451 1.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7797 -44.6405 -43.7581 2.0627 -2.9797 -0.3358

JOB |

Energies

Energy Value Units
SCF Done: -326.618612712 Eh
Zero-point correction 0.152996 Eh
Thermal correction to Energy 0.162125 Eh
Thermal correction to Enthalpy 0.163069 Eh
Thermal correction to Gibbs Free Energy 0.120057 Eh
Sum of electronic and zero-point Energies -326.465616 Eh
Sum of electronic and thermal Energies -326.456488 Eh
Sum of electronic and thermal Enthalpies -326.455543 Eh
Sum of electronic and thermal Free Energies -326.498556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0046 -0.0206 0.0029 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2626 -44.3273 -44.6341 3.3787 0.0062 0.0006

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