GENERAL INFO

Title: 000299506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188006
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: -822.830711048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3764 2.5794 2.1897 3.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3595 -101.3244 -117.3656 4.2703 -3.2778 -7.8311

JOB |

Energies

Energy Value Units
SCF Done: -822.830646897 Eh
Zero-point correction 0.268009 Eh
Thermal correction to Energy 0.285718 Eh
Thermal correction to Enthalpy 0.286663 Eh
Thermal correction to Gibbs Free Energy 0.220427 Eh
Sum of electronic and zero-point Energies -822.562638 Eh
Sum of electronic and thermal Energies -822.544928 Eh
Sum of electronic and thermal Enthalpies -822.543984 Eh
Sum of electronic and thermal Free Energies -822.610220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3802 2.2588 -2.5183 3.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4941 -100.3131 -118.2151 -0.5765 -5.7563 3.9118

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