GENERAL INFO

Title: 000238724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145267
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: -706.289946809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9906 0.9599 0.7405 1.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2141 -82.6130 -100.1608 -4.4175 -5.3684 -4.5564

JOB |

Energies

Energy Value Units
SCF Done: -706.289937175 Eh
Zero-point correction 0.208616 Eh
Thermal correction to Energy 0.221580 Eh
Thermal correction to Enthalpy 0.222524 Eh
Thermal correction to Gibbs Free Energy 0.168980 Eh
Sum of electronic and zero-point Energies -706.081322 Eh
Sum of electronic and thermal Energies -706.068357 Eh
Sum of electronic and thermal Enthalpies -706.067413 Eh
Sum of electronic and thermal Free Energies -706.120957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0154 0.9218 0.7554 1.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4109 -82.9775 -99.7844 -4.2176 -5.5811 -4.8322

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