GENERAL INFO

Title: 000289743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.645678046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3509 -5.6407 1.2154 5.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7635 -124.5832 -112.3777 -1.2513 2.8382 -0.9140

JOB |

Energies

Energy Value Units
SCF Done: -821.645730485 Eh
Zero-point correction 0.248682 Eh
Thermal correction to Energy 0.264171 Eh
Thermal correction to Enthalpy 0.265115 Eh
Thermal correction to Gibbs Free Energy 0.205538 Eh
Sum of electronic and zero-point Energies -821.397048 Eh
Sum of electronic and thermal Energies -821.381559 Eh
Sum of electronic and thermal Enthalpies -821.380615 Eh
Sum of electronic and thermal Free Energies -821.440193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2458 -5.7472 0.5713 5.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5723 -122.9640 -114.1985 0.4766 1.5798 4.5255

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