GENERAL INFO

Title: 000245485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152409
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: -631.137207674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4808 3.5859 -0.6858 3.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6532 -79.5836 -90.2535 2.5565 -0.4461 -1.7426

JOB |

Energies

Energy Value Units
SCF Done: -631.137203017 Eh
Zero-point correction 0.204743 Eh
Thermal correction to Energy 0.216912 Eh
Thermal correction to Enthalpy 0.217856 Eh
Thermal correction to Gibbs Free Energy 0.166790 Eh
Sum of electronic and zero-point Energies -630.932460 Eh
Sum of electronic and thermal Energies -630.920291 Eh
Sum of electronic and thermal Enthalpies -630.919347 Eh
Sum of electronic and thermal Free Energies -630.970413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6445 -3.5920 0.4917 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4736 -79.3705 -90.3945 -2.2859 0.4212 -1.2146

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