GENERAL INFO

Title: 000100777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -843.380825602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2363 2.2041 0.0859 2.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6948 -111.5286 -120.7634 -5.8176 -5.5429 -4.2245

JOB |

Energies

Energy Value Units
SCF Done: -843.380763359 Eh
Zero-point correction 0.334145 Eh
Thermal correction to Energy 0.350793 Eh
Thermal correction to Enthalpy 0.351738 Eh
Thermal correction to Gibbs Free Energy 0.288393 Eh
Sum of electronic and zero-point Energies -843.046618 Eh
Sum of electronic and thermal Energies -843.029970 Eh
Sum of electronic and thermal Enthalpies -843.029026 Eh
Sum of electronic and thermal Free Energies -843.092370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2755 -2.1735 -0.2094 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5386 -110.7006 -121.1294 4.8955 5.9135 -3.4518

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