GENERAL INFO

Title: 000168214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103110
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: -439.887412851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6521 -0.9479 0.5852 1.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8752 -60.0633 -52.5907 2.6737 -1.0614 2.4000

JOB |

Energies

Energy Value Units
SCF Done: -439.887429494 Eh
Zero-point correction 0.167793 Eh
Thermal correction to Energy 0.177287 Eh
Thermal correction to Enthalpy 0.178232 Eh
Thermal correction to Gibbs Free Energy 0.131909 Eh
Sum of electronic and zero-point Energies -439.719636 Eh
Sum of electronic and thermal Energies -439.710142 Eh
Sum of electronic and thermal Enthalpies -439.709198 Eh
Sum of electronic and thermal Free Energies -439.755520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7067 0.7400 0.7866 1.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5471 -58.7186 -54.2450 1.7086 1.3948 -4.0418

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