GENERAL INFO

Title: 000193296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 3
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: -940.752185333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3379 3.2786 -0.3972 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4432 -123.6497 -125.1267 10.9529 22.7409 -10.1951

JOB |

Energies

Energy Value Units
SCF Done: -940.752161543 Eh
Zero-point correction 0.368078 Eh
Thermal correction to Energy 0.388892 Eh
Thermal correction to Enthalpy 0.389837 Eh
Thermal correction to Gibbs Free Energy 0.318034 Eh
Sum of electronic and zero-point Energies -940.384084 Eh
Sum of electronic and thermal Energies -940.363269 Eh
Sum of electronic and thermal Enthalpies -940.362325 Eh
Sum of electronic and thermal Free Energies -940.434128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3282 3.3060 0.1534 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7916 -122.7322 -126.3577 -9.4905 23.7524 10.3463

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