GENERAL INFO

Title: 000215242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127500
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: -860.897987267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2099 4.2751 0.0920 6.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8081 -118.0904 -120.3665 4.8906 0.0121 -0.0226

JOB |

Energies

Energy Value Units
SCF Done: -860.897993841 Eh
Zero-point correction 0.278505 Eh
Thermal correction to Energy 0.294345 Eh
Thermal correction to Enthalpy 0.295290 Eh
Thermal correction to Gibbs Free Energy 0.234618 Eh
Sum of electronic and zero-point Energies -860.619489 Eh
Sum of electronic and thermal Energies -860.603648 Eh
Sum of electronic and thermal Enthalpies -860.602704 Eh
Sum of electronic and thermal Free Energies -860.663376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2285 -4.2532 -0.0127 6.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6135 -117.9469 -120.3654 -5.7160 -0.0871 -0.0535

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