GENERAL INFO

Title: 000038485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24862
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: -865.633543625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5887 2.1081 -0.3228 2.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0339 -120.4409 -119.5652 -2.2192 -5.1685 0.7731

JOB |

Energies

Energy Value Units
SCF Done: -865.633501693 Eh
Zero-point correction 0.363598 Eh
Thermal correction to Energy 0.383140 Eh
Thermal correction to Enthalpy 0.384084 Eh
Thermal correction to Gibbs Free Energy 0.312879 Eh
Sum of electronic and zero-point Energies -865.269903 Eh
Sum of electronic and thermal Energies -865.250362 Eh
Sum of electronic and thermal Enthalpies -865.249418 Eh
Sum of electronic and thermal Free Energies -865.320623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5051 2.1387 0.2550 2.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2644 -119.7962 -119.3889 -1.5274 -5.1736 0.4473

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