GENERAL INFO

Title: 000138490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.081378475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7664 0.6116 -1.7908 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1001 -57.5684 -57.1583 -5.6395 -2.6485 3.4232

JOB |

Energies

Energy Value Units
SCF Done: -441.081319370 Eh
Zero-point correction 0.188293 Eh
Thermal correction to Energy 0.199440 Eh
Thermal correction to Enthalpy 0.200384 Eh
Thermal correction to Gibbs Free Energy 0.149557 Eh
Sum of electronic and zero-point Energies -440.893026 Eh
Sum of electronic and thermal Energies -440.881879 Eh
Sum of electronic and thermal Enthalpies -440.880935 Eh
Sum of electronic and thermal Free Energies -440.931762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7579 0.4909 -1.8309 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2825 -57.0514 -57.6869 -5.8416 -2.1822 3.4753

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