GENERAL INFO

Title: 000256073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155867
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: -631.110317877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6415 0.9658 -0.0224 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0872 -91.2754 -82.9876 -0.9674 0.1177 0.4421

JOB |

Energies

Energy Value Units
SCF Done: -631.110315952 Eh
Zero-point correction 0.202799 Eh
Thermal correction to Energy 0.214368 Eh
Thermal correction to Enthalpy 0.215312 Eh
Thermal correction to Gibbs Free Energy 0.162961 Eh
Sum of electronic and zero-point Energies -630.907517 Eh
Sum of electronic and thermal Energies -630.895948 Eh
Sum of electronic and thermal Enthalpies -630.895004 Eh
Sum of electronic and thermal Free Energies -630.947355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6442 -0.9556 0.0170 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0910 -91.2520 -82.9853 1.0117 -0.1297 0.4193

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