GENERAL INFO

Title: 000287714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184663
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: -822.847237480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4028 0.6710 1.1015 3.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6296 -108.5137 -115.0483 0.1380 -9.0218 1.0345

JOB |

Energies

Energy Value Units
SCF Done: -822.847226496 Eh
Zero-point correction 0.269570 Eh
Thermal correction to Energy 0.286265 Eh
Thermal correction to Enthalpy 0.287209 Eh
Thermal correction to Gibbs Free Energy 0.221032 Eh
Sum of electronic and zero-point Energies -822.577656 Eh
Sum of electronic and thermal Energies -822.560962 Eh
Sum of electronic and thermal Enthalpies -822.560017 Eh
Sum of electronic and thermal Free Energies -822.626194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3485 -1.4185 -0.1323 3.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4600 -114.3476 -109.9677 -7.0751 1.7148 3.1792

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