GENERAL INFO

Title: 000228813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142075
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: -439.864125764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0291 0.3825 -1.4507 1.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0536 -53.8233 -55.6066 -2.1223 -2.3827 -2.2889

JOB |

Energies

Energy Value Units
SCF Done: -439.864130993 Eh
Zero-point correction 0.164956 Eh
Thermal correction to Energy 0.175668 Eh
Thermal correction to Enthalpy 0.176613 Eh
Thermal correction to Gibbs Free Energy 0.128350 Eh
Sum of electronic and zero-point Energies -439.699175 Eh
Sum of electronic and thermal Energies -439.688463 Eh
Sum of electronic and thermal Enthalpies -439.687518 Eh
Sum of electronic and thermal Free Energies -439.735781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 -0.4398 -1.4346 1.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9663 -53.7775 -55.8097 -2.0189 2.4155 2.2235

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