GENERAL INFO

Title: 000165035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104018
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: -843.441585148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9660 5.0363 2.1836 6.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8521 -131.4353 -109.8096 -4.4007 -2.0192 -7.9077

JOB |

Energies

Energy Value Units
SCF Done: -843.441519457 Eh
Zero-point correction 0.331878 Eh
Thermal correction to Energy 0.351306 Eh
Thermal correction to Enthalpy 0.352250 Eh
Thermal correction to Gibbs Free Energy 0.280732 Eh
Sum of electronic and zero-point Energies -843.109642 Eh
Sum of electronic and thermal Energies -843.090213 Eh
Sum of electronic and thermal Enthalpies -843.089269 Eh
Sum of electronic and thermal Free Energies -843.160787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5079 3.4867 -2.5411 6.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2735 -126.4026 -114.4404 -2.7274 1.2916 11.6801

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