GENERAL INFO

Title: 000256431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO2
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: -937.049204945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5899 2.3249 0.0006 2.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7684 -116.5103 -133.9985 6.1892 0.0032 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -937.049212004 Eh
Zero-point correction 0.289152 Eh
Thermal correction to Energy 0.306135 Eh
Thermal correction to Enthalpy 0.307079 Eh
Thermal correction to Gibbs Free Energy 0.244200 Eh
Sum of electronic and zero-point Energies -936.760060 Eh
Sum of electronic and thermal Energies -936.743077 Eh
Sum of electronic and thermal Enthalpies -936.742133 Eh
Sum of electronic and thermal Free Energies -936.805012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6049 2.3145 0.0001 2.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4704 -116.4608 -133.9987 5.5484 -0.0001 -0.0007

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