GENERAL INFO

Title: 000270690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172633
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: -822.871737643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0782 2.9389 0.5983 5.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0014 -101.3800 -114.6707 6.4711 1.4669 4.7122

JOB |

Energies

Energy Value Units
SCF Done: -822.871736151 Eh
Zero-point correction 0.270261 Eh
Thermal correction to Energy 0.286985 Eh
Thermal correction to Enthalpy 0.287929 Eh
Thermal correction to Gibbs Free Energy 0.225565 Eh
Sum of electronic and zero-point Energies -822.601475 Eh
Sum of electronic and thermal Energies -822.584751 Eh
Sum of electronic and thermal Enthalpies -822.583807 Eh
Sum of electronic and thermal Free Energies -822.646171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0222 -3.0849 0.1959 5.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6116 -100.8452 -116.0817 -6.3379 -0.5564 1.5651

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