GENERAL INFO

Title: 000042822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29663
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: -865.655045524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8059 0.0337 1.6772 1.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3060 -119.6597 -116.2590 0.3460 5.9347 -3.0699

JOB |

Energies

Energy Value Units
SCF Done: -865.655024508 Eh
Zero-point correction 0.365764 Eh
Thermal correction to Energy 0.384105 Eh
Thermal correction to Enthalpy 0.385049 Eh
Thermal correction to Gibbs Free Energy 0.318322 Eh
Sum of electronic and zero-point Energies -865.289260 Eh
Sum of electronic and thermal Energies -865.270920 Eh
Sum of electronic and thermal Enthalpies -865.269975 Eh
Sum of electronic and thermal Free Energies -865.336703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8090 -0.0832 -1.6744 1.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2073 -119.4379 -116.3294 -0.8253 5.9959 2.5507

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