GENERAL INFO

Title: 000238335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO
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: -631.110701283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7312 0.2121 0.9197 1.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1254 -83.1505 -95.7480 4.5895 -8.9421 2.7260

JOB |

Energies

Energy Value Units
SCF Done: -631.110668108 Eh
Zero-point correction 0.203733 Eh
Thermal correction to Energy 0.215993 Eh
Thermal correction to Enthalpy 0.216937 Eh
Thermal correction to Gibbs Free Energy 0.162629 Eh
Sum of electronic and zero-point Energies -630.906935 Eh
Sum of electronic and thermal Energies -630.894675 Eh
Sum of electronic and thermal Enthalpies -630.893731 Eh
Sum of electronic and thermal Free Energies -630.948039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6888 -0.9761 -0.2902 1.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2564 -94.5302 -82.1298 -10.9807 2.3566 -0.9478

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