GENERAL INFO

Title: 000272808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170959
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: -822.843283360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 0.4274 0.3811 0.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9314 -113.2981 -106.9129 1.6616 5.9256 -1.2728

JOB |

Energies

Energy Value Units
SCF Done: -822.843279603 Eh
Zero-point correction 0.269419 Eh
Thermal correction to Energy 0.286356 Eh
Thermal correction to Enthalpy 0.287300 Eh
Thermal correction to Gibbs Free Energy 0.221450 Eh
Sum of electronic and zero-point Energies -822.573861 Eh
Sum of electronic and thermal Energies -822.556924 Eh
Sum of electronic and thermal Enthalpies -822.555980 Eh
Sum of electronic and thermal Free Energies -822.621830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2979 -0.5307 0.0708 0.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5681 -112.6209 -109.2938 -1.1093 -0.1322 2.5831

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