GENERAL INFO

Title: 000248314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150654
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: -783.527128088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4876 0.7748 -0.2181 0.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7057 -95.1159 -104.2588 -0.8123 0.2849 -3.9529

JOB |

Energies

Energy Value Units
SCF Done: -783.527104886 Eh
Zero-point correction 0.241816 Eh
Thermal correction to Energy 0.256467 Eh
Thermal correction to Enthalpy 0.257411 Eh
Thermal correction to Gibbs Free Energy 0.199063 Eh
Sum of electronic and zero-point Energies -783.285289 Eh
Sum of electronic and thermal Energies -783.270638 Eh
Sum of electronic and thermal Enthalpies -783.269693 Eh
Sum of electronic and thermal Free Energies -783.328042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4674 0.7864 0.2204 0.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7519 -95.2017 -104.2153 0.8917 0.1326 3.9952

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