GENERAL INFO

Title: 000232970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135739
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: -822.873163567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5954 1.4405 0.0007 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1080 -101.0520 -115.8556 4.5817 0.0049 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -822.873164013 Eh
Zero-point correction 0.270701 Eh
Thermal correction to Energy 0.287120 Eh
Thermal correction to Enthalpy 0.288064 Eh
Thermal correction to Gibbs Free Energy 0.225473 Eh
Sum of electronic and zero-point Energies -822.602463 Eh
Sum of electronic and thermal Energies -822.586044 Eh
Sum of electronic and thermal Enthalpies -822.585100 Eh
Sum of electronic and thermal Free Energies -822.647691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5939 1.4422 0.0003 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8920 -100.9534 -115.8556 4.2963 0.0017 -0.0005

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