GENERAL INFO

Title: 000006306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3754
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: -441.082105125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2638 0.0549 -0.9786 1.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3765 -53.9508 -57.0705 -2.1915 -3.5864 -2.6512

JOB |

Energies

Energy Value Units
SCF Done: -441.082093852 Eh
Zero-point correction 0.187860 Eh
Thermal correction to Energy 0.199213 Eh
Thermal correction to Enthalpy 0.200157 Eh
Thermal correction to Gibbs Free Energy 0.150638 Eh
Sum of electronic and zero-point Energies -440.894233 Eh
Sum of electronic and thermal Energies -440.882881 Eh
Sum of electronic and thermal Enthalpies -440.881936 Eh
Sum of electronic and thermal Free Energies -440.931456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3167 -0.0449 0.9634 1.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0775 -53.8413 -57.4540 2.0298 3.6207 -2.6175

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