GENERAL INFO

Title: 000255669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -515.998710065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2932 1.1328 -0.6609 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7746 -69.6430 -61.6448 -3.9570 -3.7661 -0.4647

JOB |

Energies

Energy Value Units
SCF Done: -515.998718216 Eh
Zero-point correction 0.178511 Eh
Thermal correction to Energy 0.189606 Eh
Thermal correction to Enthalpy 0.190550 Eh
Thermal correction to Gibbs Free Energy 0.138893 Eh
Sum of electronic and zero-point Energies -515.820208 Eh
Sum of electronic and thermal Energies -515.809112 Eh
Sum of electronic and thermal Enthalpies -515.808168 Eh
Sum of electronic and thermal Free Energies -515.859825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3326 -0.2966 1.2360 1.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3940 -65.3643 -65.8353 5.3681 -0.1703 4.1904

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