GENERAL INFO

Title: 000228532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142272
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: -783.602284302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0261 -0.8591 1.4585 3.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5817 -109.3707 -106.8295 17.6994 19.4701 -2.7770

JOB |

Energies

Energy Value Units
SCF Done: -783.602263986 Eh
Zero-point correction 0.241074 Eh
Thermal correction to Energy 0.256074 Eh
Thermal correction to Enthalpy 0.257018 Eh
Thermal correction to Gibbs Free Energy 0.197428 Eh
Sum of electronic and zero-point Energies -783.361190 Eh
Sum of electronic and thermal Energies -783.346190 Eh
Sum of electronic and thermal Enthalpies -783.345246 Eh
Sum of electronic and thermal Free Energies -783.404836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0636 -0.1185 1.6185 3.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8088 -111.0419 -106.0387 24.5823 8.2094 -1.1764

Report data Creative Commons License
This HTML file Creative Commons License