GENERAL INFO

Title: 000219452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.158717979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5249 2.3847 0.1151 2.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2620 -89.6514 -98.7972 4.5031 0.2808 0.3984

JOB |

Energies

Energy Value Units
SCF Done: -669.158716400 Eh
Zero-point correction 0.208815 Eh
Thermal correction to Energy 0.221902 Eh
Thermal correction to Enthalpy 0.222846 Eh
Thermal correction to Gibbs Free Energy 0.167174 Eh
Sum of electronic and zero-point Energies -668.949902 Eh
Sum of electronic and thermal Energies -668.936814 Eh
Sum of electronic and thermal Enthalpies -668.935870 Eh
Sum of electronic and thermal Free Energies -668.991543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5306 2.3863 0.0027 2.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2498 -89.6756 -98.8144 -4.4105 -0.0171 0.0167

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