GENERAL INFO

Title: 000220397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.289314258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2433 3.5729 0.8789 3.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5884 -93.4526 -105.4165 12.3310 3.6849 -1.2187

JOB |

Energies

Energy Value Units
SCF Done: -707.289320566 Eh
Zero-point correction 0.217828 Eh
Thermal correction to Energy 0.230743 Eh
Thermal correction to Enthalpy 0.231687 Eh
Thermal correction to Gibbs Free Energy 0.177756 Eh
Sum of electronic and zero-point Energies -707.071492 Eh
Sum of electronic and thermal Energies -707.058578 Eh
Sum of electronic and thermal Enthalpies -707.057634 Eh
Sum of electronic and thermal Free Energies -707.111565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1743 3.5882 0.8318 3.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1208 -92.9650 -105.2687 12.4447 3.8243 -1.1037

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