GENERAL INFO

Title: 000249759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3
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: -936.053276512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3886 -1.7585 -1.7147 3.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4110 -117.7986 -120.4759 -10.5765 -1.2795 5.1919

JOB |

Energies

Energy Value Units
SCF Done: -936.053255152 Eh
Zero-point correction 0.280782 Eh
Thermal correction to Energy 0.298524 Eh
Thermal correction to Enthalpy 0.299469 Eh
Thermal correction to Gibbs Free Energy 0.231446 Eh
Sum of electronic and zero-point Energies -935.772474 Eh
Sum of electronic and thermal Energies -935.754731 Eh
Sum of electronic and thermal Enthalpies -935.753787 Eh
Sum of electronic and thermal Free Energies -935.821810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3638 -1.7314 -1.7756 3.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9560 -117.6051 -120.0441 -10.8141 -1.5181 5.3666

Report data Creative Commons License
This HTML file Creative Commons License