GENERAL INFO

Title: 000036396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -865.649830158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8424 -1.7067 -0.2563 2.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2567 -126.7078 -120.6308 5.6444 0.7798 -2.4169

JOB |

Energies

Energy Value Units
SCF Done: -865.649690451 Eh
Zero-point correction 0.366700 Eh
Thermal correction to Energy 0.385385 Eh
Thermal correction to Enthalpy 0.386329 Eh
Thermal correction to Gibbs Free Energy 0.317834 Eh
Sum of electronic and zero-point Energies -865.282991 Eh
Sum of electronic and thermal Energies -865.264306 Eh
Sum of electronic and thermal Enthalpies -865.263361 Eh
Sum of electronic and thermal Free Energies -865.331856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8385 -1.7267 0.1061 2.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8739 -127.4558 -119.9477 5.4868 0.0879 -0.9587

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