GENERAL INFO

Title: 000229485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.827286723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1784 0.2255 -0.8718 2.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5201 -119.1466 -110.9474 -7.7004 4.9458 -1.3791

JOB |

Energies

Energy Value Units
SCF Done: -822.827256970 Eh
Zero-point correction 0.272139 Eh
Thermal correction to Energy 0.287017 Eh
Thermal correction to Enthalpy 0.287961 Eh
Thermal correction to Gibbs Free Energy 0.228881 Eh
Sum of electronic and zero-point Energies -822.555118 Eh
Sum of electronic and thermal Energies -822.540240 Eh
Sum of electronic and thermal Enthalpies -822.539296 Eh
Sum of electronic and thermal Free Energies -822.598376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1780 -0.0697 0.8968 2.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8489 -119.6574 -110.7277 6.3387 -5.9518 -0.2416

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