GENERAL INFO

Title: 000075496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49011
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: -439.854778780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2439 -2.8391 0.7303 3.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8268 -58.7328 -54.1429 0.3619 -3.2625 1.5650

JOB |

Energies

Energy Value Units
SCF Done: -439.854774494 Eh
Zero-point correction 0.164716 Eh
Thermal correction to Energy 0.175839 Eh
Thermal correction to Enthalpy 0.176783 Eh
Thermal correction to Gibbs Free Energy 0.127262 Eh
Sum of electronic and zero-point Energies -439.690059 Eh
Sum of electronic and thermal Energies -439.678936 Eh
Sum of electronic and thermal Enthalpies -439.677992 Eh
Sum of electronic and thermal Free Energies -439.727512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2303 2.8392 -0.7527 3.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9695 -58.9609 -54.3403 -0.1171 2.9241 1.7207

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