GENERAL INFO

Title: 000138498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 1
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: -746.440543030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8064 -0.0683 -2.4056 3.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9616 -110.7339 -106.2955 4.3782 11.7851 -1.5291

JOB |

Energies

Energy Value Units
SCF Done: -746.440547186 Eh
Zero-point correction 0.241326 Eh
Thermal correction to Energy 0.257089 Eh
Thermal correction to Enthalpy 0.258033 Eh
Thermal correction to Gibbs Free Energy 0.196636 Eh
Sum of electronic and zero-point Energies -746.199221 Eh
Sum of electronic and thermal Energies -746.183458 Eh
Sum of electronic and thermal Enthalpies -746.182514 Eh
Sum of electronic and thermal Free Energies -746.243911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8666 -2.3601 -0.0360 3.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7704 -106.0716 -110.8334 -13.0730 -2.1668 -1.8257

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