GENERAL INFO

Title: 000128143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -919.721904894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 -0.5787 -1.5011 1.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6297 -111.6373 -118.1138 -2.3189 11.0515 11.5026

JOB |

Energies

Energy Value Units
SCF Done: -919.721797090 Eh
Zero-point correction 0.361357 Eh
Thermal correction to Energy 0.379929 Eh
Thermal correction to Enthalpy 0.380873 Eh
Thermal correction to Gibbs Free Energy 0.314165 Eh
Sum of electronic and zero-point Energies -919.360441 Eh
Sum of electronic and thermal Energies -919.341868 Eh
Sum of electronic and thermal Enthalpies -919.340924 Eh
Sum of electronic and thermal Free Energies -919.407632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6558 -1.2222 0.9075 1.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9876 -104.5272 -128.7024 -6.5429 10.2996 -0.1814

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