GENERAL INFO

Title: 000257042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.079773253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7180 -7.6065 1.1610 7.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7678 -145.5835 -121.3568 -13.3578 -2.5782 7.4906

JOB |

Energies

Energy Value Units
SCF Done: -974.079804044 Eh
Zero-point correction 0.284447 Eh
Thermal correction to Energy 0.303356 Eh
Thermal correction to Enthalpy 0.304300 Eh
Thermal correction to Gibbs Free Energy 0.236185 Eh
Sum of electronic and zero-point Energies -973.795357 Eh
Sum of electronic and thermal Energies -973.776448 Eh
Sum of electronic and thermal Enthalpies -973.775504 Eh
Sum of electronic and thermal Free Energies -973.843619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7482 4.8855 1.6760 7.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3080 -120.8843 -122.9143 -11.3936 -3.7827 -6.7543

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