GENERAL INFO

Title: 000242281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO2
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: -439.869540371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6143 -1.8625 -1.3489 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1954 -55.9195 -56.2312 -2.8403 -2.6483 -3.4521

JOB |

Energies

Energy Value Units
SCF Done: -439.869575247 Eh
Zero-point correction 0.165506 Eh
Thermal correction to Energy 0.176352 Eh
Thermal correction to Enthalpy 0.177296 Eh
Thermal correction to Gibbs Free Energy 0.125873 Eh
Sum of electronic and zero-point Energies -439.704070 Eh
Sum of electronic and thermal Energies -439.693224 Eh
Sum of electronic and thermal Enthalpies -439.692279 Eh
Sum of electronic and thermal Free Energies -439.743702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8543 1.3333 -1.7771 2.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5923 -56.0937 -56.0004 1.4482 -1.5510 3.3042

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