GENERAL INFO

Title: 000247045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151251
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: -822.858418491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5155 -5.2601 0.5364 5.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7552 -102.5714 -115.5716 -6.9578 1.4001 -1.8354

JOB |

Energies

Energy Value Units
SCF Done: -822.858410239 Eh
Zero-point correction 0.269756 Eh
Thermal correction to Energy 0.285690 Eh
Thermal correction to Enthalpy 0.286634 Eh
Thermal correction to Gibbs Free Energy 0.226281 Eh
Sum of electronic and zero-point Energies -822.588654 Eh
Sum of electronic and thermal Energies -822.572720 Eh
Sum of electronic and thermal Enthalpies -822.571776 Eh
Sum of electronic and thermal Free Energies -822.632129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3536 5.3614 0.0117 5.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0804 -101.3219 -115.8159 6.6658 0.0307 0.0174

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