GENERAL INFO

Title: 000270512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.831313428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3572 2.3668 0.5493 3.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3468 -113.5413 -122.9929 12.0043 2.8142 1.3110

JOB |

Energies

Energy Value Units
SCF Done: -860.831324890 Eh
Zero-point correction 0.275145 Eh
Thermal correction to Energy 0.292132 Eh
Thermal correction to Enthalpy 0.293076 Eh
Thermal correction to Gibbs Free Energy 0.228007 Eh
Sum of electronic and zero-point Energies -860.556180 Eh
Sum of electronic and thermal Energies -860.539193 Eh
Sum of electronic and thermal Enthalpies -860.538249 Eh
Sum of electronic and thermal Free Energies -860.603318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3596 -2.3985 0.3747 3.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9638 -113.4406 -123.1193 11.7979 -2.0251 -0.6250

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