GENERAL INFO

Title: 000054126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34960
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: -940.766353042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6349 2.9213 0.0205 8.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5991 -131.5877 -124.9306 -12.3031 -0.3767 -4.8956

JOB |

Energies

Energy Value Units
SCF Done: -940.766283351 Eh
Zero-point correction 0.366320 Eh
Thermal correction to Energy 0.387499 Eh
Thermal correction to Enthalpy 0.388443 Eh
Thermal correction to Gibbs Free Energy 0.312424 Eh
Sum of electronic and zero-point Energies -940.399964 Eh
Sum of electronic and thermal Energies -940.378784 Eh
Sum of electronic and thermal Enthalpies -940.377840 Eh
Sum of electronic and thermal Free Energies -940.453859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4455 3.3686 -0.2119 8.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3987 -134.3315 -123.9743 12.6870 0.6297 4.9388

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