GENERAL INFO

Title: 000095297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 1
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: -786.912491267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6546 4.1620 -0.2348 7.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3695 -106.2626 -119.9980 -5.0781 0.1831 -0.8945

JOB |

Energies

Energy Value Units
SCF Done: -786.912487607 Eh
Zero-point correction 0.292360 Eh
Thermal correction to Energy 0.310083 Eh
Thermal correction to Enthalpy 0.311028 Eh
Thermal correction to Gibbs Free Energy 0.244226 Eh
Sum of electronic and zero-point Energies -786.620128 Eh
Sum of electronic and thermal Energies -786.602404 Eh
Sum of electronic and thermal Enthalpies -786.601460 Eh
Sum of electronic and thermal Free Energies -786.668262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6914 4.1094 0.0455 7.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6352 -106.4723 -120.0606 -6.4107 -0.3922 -0.2088

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