GENERAL INFO

Title: 000123476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -442.209883712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3819 -0.5463 -0.2122 0.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2611 -54.5932 -59.3196 0.0765 -1.0658 -3.2585

JOB |

Energies

Energy Value Units
SCF Done: -442.209903453 Eh
Zero-point correction 0.209148 Eh
Thermal correction to Energy 0.221099 Eh
Thermal correction to Enthalpy 0.222043 Eh
Thermal correction to Gibbs Free Energy 0.171830 Eh
Sum of electronic and zero-point Energies -442.000756 Eh
Sum of electronic and thermal Energies -441.988805 Eh
Sum of electronic and thermal Enthalpies -441.987860 Eh
Sum of electronic and thermal Free Energies -442.038073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3581 -0.5966 -0.0688 0.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2482 -56.4004 -57.5213 -0.4076 -1.1406 -3.9485

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