GENERAL INFO

Title: 000293738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190323
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: -898.974926212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8550 3.0744 0.4327 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7630 -116.1042 -116.9495 2.8737 -3.9376 2.1969

JOB |

Energies

Energy Value Units
SCF Done: -898.974968889 Eh
Zero-point correction 0.279623 Eh
Thermal correction to Energy 0.298379 Eh
Thermal correction to Enthalpy 0.299323 Eh
Thermal correction to Gibbs Free Energy 0.230907 Eh
Sum of electronic and zero-point Energies -898.695346 Eh
Sum of electronic and thermal Energies -898.676590 Eh
Sum of electronic and thermal Enthalpies -898.675646 Eh
Sum of electronic and thermal Free Energies -898.744062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4103 -3.3206 0.2546 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9998 -114.7364 -120.4051 0.0875 5.1316 0.8933

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