GENERAL INFO

Title: 000283978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2
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: -706.221774932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6097 -1.5928 -1.3642 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8286 -103.8515 -93.6065 -5.3225 3.2664 1.0861

JOB |

Energies

Energy Value Units
SCF Done: -706.221731875 Eh
Zero-point correction 0.206473 Eh
Thermal correction to Energy 0.220127 Eh
Thermal correction to Enthalpy 0.221071 Eh
Thermal correction to Gibbs Free Energy 0.166190 Eh
Sum of electronic and zero-point Energies -706.015259 Eh
Sum of electronic and thermal Energies -706.001605 Eh
Sum of electronic and thermal Enthalpies -706.000661 Eh
Sum of electronic and thermal Free Energies -706.055542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6617 -1.6353 1.2464 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8864 -103.6177 -94.0306 5.4143 2.4197 -1.5882

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