GENERAL INFO

Title: 000224032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131318
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: -860.868679605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1823 4.0114 1.1226 4.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0762 -127.4186 -110.4334 -7.5089 5.9524 3.2270

JOB |

Energies

Energy Value Units
SCF Done: -860.868713718 Eh
Zero-point correction 0.273678 Eh
Thermal correction to Energy 0.291639 Eh
Thermal correction to Enthalpy 0.292583 Eh
Thermal correction to Gibbs Free Energy 0.224658 Eh
Sum of electronic and zero-point Energies -860.595036 Eh
Sum of electronic and thermal Energies -860.577074 Eh
Sum of electronic and thermal Enthalpies -860.576130 Eh
Sum of electronic and thermal Free Energies -860.644056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1097 4.1406 -0.4801 4.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7172 -126.5662 -113.7490 5.2850 5.8569 -6.7719

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