GENERAL INFO

Title: 000237653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144329
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: -860.904054605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5538 -4.1312 -1.1806 4.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9386 -117.1402 -121.6567 -3.5120 3.1018 1.6456

JOB |

Energies

Energy Value Units
SCF Done: -860.904052891 Eh
Zero-point correction 0.277368 Eh
Thermal correction to Energy 0.293617 Eh
Thermal correction to Enthalpy 0.294561 Eh
Thermal correction to Gibbs Free Energy 0.232888 Eh
Sum of electronic and zero-point Energies -860.626685 Eh
Sum of electronic and thermal Energies -860.610436 Eh
Sum of electronic and thermal Enthalpies -860.609492 Eh
Sum of electronic and thermal Free Energies -860.671165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5456 4.1161 1.2428 4.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8279 -117.1063 -121.6965 3.3507 -2.2391 1.8338

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