GENERAL INFO

Title: 000095308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -439.889712603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3746 -1.6979 -0.6231 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2576 -55.1608 -56.4671 -2.0978 -2.0997 -0.1557

JOB |

Energies

Energy Value Units
SCF Done: -439.889717333 Eh
Zero-point correction 0.165574 Eh
Thermal correction to Energy 0.176453 Eh
Thermal correction to Enthalpy 0.177397 Eh
Thermal correction to Gibbs Free Energy 0.128777 Eh
Sum of electronic and zero-point Energies -439.724143 Eh
Sum of electronic and thermal Energies -439.713264 Eh
Sum of electronic and thermal Enthalpies -439.712320 Eh
Sum of electronic and thermal Free Energies -439.760940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3427 -1.7743 0.5810 3.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9669 -55.0653 -56.4299 2.7010 -2.0517 -0.0103

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