GENERAL INFO

Title: 000097847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62390
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: -862.046884042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1442 4.2688 -0.9866 6.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4417 -115.3559 -120.1735 -5.2195 6.8239 2.6141

JOB |

Energies

Energy Value Units
SCF Done: -862.046900698 Eh
Zero-point correction 0.295131 Eh
Thermal correction to Energy 0.314234 Eh
Thermal correction to Enthalpy 0.315178 Eh
Thermal correction to Gibbs Free Energy 0.245780 Eh
Sum of electronic and zero-point Energies -861.751770 Eh
Sum of electronic and thermal Energies -861.732667 Eh
Sum of electronic and thermal Enthalpies -861.731723 Eh
Sum of electronic and thermal Free Energies -861.801121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1569 4.1060 1.4838 6.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7247 -114.8692 -120.8987 5.0474 8.0828 -2.2263

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