GENERAL INFO

Title: 000108574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85892
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: -442.214724363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9686 1.1631 -0.0047 1.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0233 -55.8267 -54.4480 0.4463 -0.0857 -0.0141

JOB |

Energies

Energy Value Units
SCF Done: -442.214724463 Eh
Zero-point correction 0.210193 Eh
Thermal correction to Energy 0.222618 Eh
Thermal correction to Enthalpy 0.223563 Eh
Thermal correction to Gibbs Free Energy 0.170320 Eh
Sum of electronic and zero-point Energies -442.004531 Eh
Sum of electronic and thermal Energies -441.992106 Eh
Sum of electronic and thermal Enthalpies -441.991162 Eh
Sum of electronic and thermal Free Energies -442.044404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9673 -1.1641 0.0117 1.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0655 -55.8783 -54.4482 -0.3945 0.0904 0.0001

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