GENERAL INFO

Title: 000069490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41679
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: -441.099770776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4404 2.5820 -0.0104 2.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3095 -57.8860 -55.7529 11.3573 -0.0168 0.0404

JOB |

Energies

Energy Value Units
SCF Done: -441.099771568 Eh
Zero-point correction 0.189095 Eh
Thermal correction to Energy 0.200342 Eh
Thermal correction to Enthalpy 0.201286 Eh
Thermal correction to Gibbs Free Energy 0.151115 Eh
Sum of electronic and zero-point Energies -440.910677 Eh
Sum of electronic and thermal Energies -440.899429 Eh
Sum of electronic and thermal Enthalpies -440.898485 Eh
Sum of electronic and thermal Free Energies -440.948656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4033 -2.5881 -0.0008 2.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0468 -58.2915 -55.7527 -11.4044 -0.0114 0.0057

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