GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/3a_Ph 3a-Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23662
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C15H11NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -783.025470684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3555 4.1984 -0.2993 4.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4572 -103.8887 -99.0678 8.7557 1.3114 0.2949

JOB |

Energies

Energy Value Units
SCF Done: -783.025470684 Eh
Zero-point correction 0.224610 Eh
Thermal correction to Energy 0.239835 Eh
Thermal correction to Enthalpy 0.240780 Eh
Thermal correction to Gibbs Free Energy 0.179597 Eh
Sum of electronic and zero-point Energies -782.800860 Eh
Sum of electronic and thermal Energies -782.785635 Eh
Sum of electronic and thermal Enthalpies -782.784691 Eh
Sum of electronic and thermal Free Energies -782.845874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3555 4.1984 -0.2993 4.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4572 -103.8887 -99.0678 8.7557 1.3114 0.2949

Report data Creative Commons License
This HTML file Creative Commons License