GENERAL INFO

Title: 000055387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37137
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: -865.627538702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0175 -2.4785 0.8440 5.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6913 -119.0488 -118.7313 -3.2075 4.5692 -4.2022

JOB |

Energies

Energy Value Units
SCF Done: -865.627513917 Eh
Zero-point correction 0.366521 Eh
Thermal correction to Energy 0.385368 Eh
Thermal correction to Enthalpy 0.386312 Eh
Thermal correction to Gibbs Free Energy 0.315306 Eh
Sum of electronic and zero-point Energies -865.260993 Eh
Sum of electronic and thermal Energies -865.242146 Eh
Sum of electronic and thermal Enthalpies -865.241202 Eh
Sum of electronic and thermal Free Energies -865.312208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0581 -2.5062 0.4131 5.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0761 -115.3729 -122.3970 4.6171 1.9721 2.7740

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