GENERAL INFO

Title: 000183898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 3
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: -937.177968565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8805 -6.8642 -2.4098 10.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9654 -131.8775 -124.6439 18.0769 -2.7215 -3.5803

JOB |

Energies

Energy Value Units
SCF Done: -937.177957690 Eh
Zero-point correction 0.299600 Eh
Thermal correction to Energy 0.319263 Eh
Thermal correction to Enthalpy 0.320207 Eh
Thermal correction to Gibbs Free Energy 0.250974 Eh
Sum of electronic and zero-point Energies -936.878358 Eh
Sum of electronic and thermal Energies -936.858695 Eh
Sum of electronic and thermal Enthalpies -936.857750 Eh
Sum of electronic and thermal Free Energies -936.926983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5305 -8.3463 0.0989 10.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9322 -137.8044 -125.0056 -9.7593 -1.4054 0.7760

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