GENERAL INFO

Title: 000216240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2
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: -477.921628495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3673 -0.4965 1.3347 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0385 -63.9691 -60.4110 0.7931 2.0234 2.4849

JOB |

Energies

Energy Value Units
SCF Done: -477.921633686 Eh
Zero-point correction 0.172146 Eh
Thermal correction to Energy 0.182556 Eh
Thermal correction to Enthalpy 0.183500 Eh
Thermal correction to Gibbs Free Energy 0.134422 Eh
Sum of electronic and zero-point Energies -477.749488 Eh
Sum of electronic and thermal Energies -477.739078 Eh
Sum of electronic and thermal Enthalpies -477.738134 Eh
Sum of electronic and thermal Free Energies -477.787212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3614 0.3200 -1.3929 1.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2569 -63.2454 -61.1569 -1.0682 -1.9771 2.8942

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