GENERAL INFO

Title: 000268962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2
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: -862.084332628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4009 -1.7505 -0.1262 2.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8741 -95.3439 -122.8995 0.5256 1.0558 1.3952

JOB |

Energies

Energy Value Units
SCF Done: -862.084328560 Eh
Zero-point correction 0.296334 Eh
Thermal correction to Energy 0.315247 Eh
Thermal correction to Enthalpy 0.316191 Eh
Thermal correction to Gibbs Free Energy 0.247034 Eh
Sum of electronic and zero-point Energies -861.787994 Eh
Sum of electronic and thermal Energies -861.769082 Eh
Sum of electronic and thermal Enthalpies -861.768138 Eh
Sum of electronic and thermal Free Energies -861.837294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4499 -1.6753 -0.1891 2.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9560 -95.4296 -122.6203 -0.7664 0.8068 3.0051

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