GENERAL INFO

Title: 000288433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184180
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: -822.854765365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7091 -4.4074 -4.9074 6.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4981 -110.8803 -103.2150 8.7471 0.4542 -2.0678

JOB |

Energies

Energy Value Units
SCF Done: -822.854762804 Eh
Zero-point correction 0.267812 Eh
Thermal correction to Energy 0.285658 Eh
Thermal correction to Enthalpy 0.286602 Eh
Thermal correction to Gibbs Free Energy 0.221157 Eh
Sum of electronic and zero-point Energies -822.586951 Eh
Sum of electronic and thermal Energies -822.569105 Eh
Sum of electronic and thermal Enthalpies -822.568160 Eh
Sum of electronic and thermal Free Energies -822.633606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2789 6.4654 0.7585 6.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5382 -111.2307 -106.1431 -5.1388 3.3415 5.2359

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