GENERAL INFO

Title: 000041773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -922.096646703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9781 1.0102 0.3464 2.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3447 -119.3553 -135.3217 -4.9994 -5.9348 1.7466

JOB |

Energies

Energy Value Units
SCF Done: -922.096638610 Eh
Zero-point correction 0.404518 Eh
Thermal correction to Energy 0.425139 Eh
Thermal correction to Enthalpy 0.426084 Eh
Thermal correction to Gibbs Free Energy 0.356288 Eh
Sum of electronic and zero-point Energies -921.692120 Eh
Sum of electronic and thermal Energies -921.671499 Eh
Sum of electronic and thermal Enthalpies -921.670555 Eh
Sum of electronic and thermal Free Energies -921.740351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9787 -1.0187 -0.3182 2.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7366 -119.2307 -135.4273 5.2792 5.7264 1.2570

Report data Creative Commons License
This HTML file Creative Commons License