GENERAL INFO

Title: 000023335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 2
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: -862.067883934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3203 0.0323 0.5040 1.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0346 -110.5940 -118.0278 -7.4467 4.9917 7.1697

JOB |

Energies

Energy Value Units
SCF Done: -862.067942556 Eh
Zero-point correction 0.300459 Eh
Thermal correction to Energy 0.316988 Eh
Thermal correction to Enthalpy 0.317932 Eh
Thermal correction to Gibbs Free Energy 0.257323 Eh
Sum of electronic and zero-point Energies -861.767483 Eh
Sum of electronic and thermal Energies -861.750954 Eh
Sum of electronic and thermal Enthalpies -861.750010 Eh
Sum of electronic and thermal Free Energies -861.810619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3119 -0.1631 0.5004 1.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0602 -108.9206 -118.3573 -7.3128 -5.7615 -6.4901

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