GENERAL INFO

Title: 000273910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.931318966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3880 -2.6750 -1.7365 4.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5885 -118.4037 -127.9501 -8.2124 -3.7415 -1.5024

JOB |

Energies

Energy Value Units
SCF Done: -898.931327627 Eh
Zero-point correction 0.279961 Eh
Thermal correction to Energy 0.298022 Eh
Thermal correction to Enthalpy 0.298966 Eh
Thermal correction to Gibbs Free Energy 0.232432 Eh
Sum of electronic and zero-point Energies -898.651366 Eh
Sum of electronic and thermal Energies -898.633306 Eh
Sum of electronic and thermal Enthalpies -898.632362 Eh
Sum of electronic and thermal Free Energies -898.698895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4620 -2.9024 1.1128 4.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4798 -119.2176 -127.4264 8.3489 -0.5138 3.5568

Report data Creative Commons License
This HTML file Creative Commons License