GENERAL INFO

Title: 000058481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.869871907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3020 1.9587 -0.0554 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6478 -124.0499 -121.1655 -0.8381 1.3916 0.1402

JOB |

Energies

Energy Value Units
SCF Done: -866.869844279 Eh
Zero-point correction 0.386027 Eh
Thermal correction to Energy 0.406769 Eh
Thermal correction to Enthalpy 0.407713 Eh
Thermal correction to Gibbs Free Energy 0.335630 Eh
Sum of electronic and zero-point Energies -866.483818 Eh
Sum of electronic and thermal Energies -866.463075 Eh
Sum of electronic and thermal Enthalpies -866.462131 Eh
Sum of electronic and thermal Free Energies -866.534215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3009 1.9556 0.1293 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5397 -124.0534 -121.3412 1.0620 0.2790 -0.2140

Report data Creative Commons License
This HTML file Creative Commons License