GENERAL INFO

Title: 000215289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.591135925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6212 -4.0144 -2.7165 4.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9850 -110.0407 -103.2199 3.9013 4.9911 -6.9398

JOB |

Energies

Energy Value Units
SCF Done: -783.591125939 Eh
Zero-point correction 0.243162 Eh
Thermal correction to Energy 0.257626 Eh
Thermal correction to Enthalpy 0.258570 Eh
Thermal correction to Gibbs Free Energy 0.200934 Eh
Sum of electronic and zero-point Energies -783.347964 Eh
Sum of electronic and thermal Energies -783.333500 Eh
Sum of electronic and thermal Enthalpies -783.332556 Eh
Sum of electronic and thermal Free Energies -783.390192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4252 -4.1016 2.2421 4.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7125 -112.7054 -100.6800 0.2312 3.7466 6.3404

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