GENERAL INFO

Title: 000264313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.238069197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2118 0.9826 0.6000 2.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3928 -77.8723 -92.9376 4.2420 -5.1576 -1.4194

JOB |

Energies

Energy Value Units
SCF Done: -668.238061589 Eh
Zero-point correction 0.201828 Eh
Thermal correction to Energy 0.214620 Eh
Thermal correction to Enthalpy 0.215565 Eh
Thermal correction to Gibbs Free Energy 0.159585 Eh
Sum of electronic and zero-point Energies -668.036233 Eh
Sum of electronic and thermal Energies -668.023441 Eh
Sum of electronic and thermal Enthalpies -668.022497 Eh
Sum of electronic and thermal Free Energies -668.078477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2837 0.6190 -0.7864 2.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3156 -79.1716 -91.9747 -5.8554 -3.9444 -3.3950

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