GENERAL INFO

Title: 000030262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20969
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: -866.822067923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4851 -1.6776 -2.3576 2.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1679 -108.4722 -125.6036 4.5154 -3.0751 2.1900

JOB |

Energies

Energy Value Units
SCF Done: -866.822014211 Eh
Zero-point correction 0.386024 Eh
Thermal correction to Energy 0.405829 Eh
Thermal correction to Enthalpy 0.406773 Eh
Thermal correction to Gibbs Free Energy 0.334309 Eh
Sum of electronic and zero-point Energies -866.435990 Eh
Sum of electronic and thermal Energies -866.416185 Eh
Sum of electronic and thermal Enthalpies -866.415241 Eh
Sum of electronic and thermal Free Energies -866.487705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6862 -2.3466 1.6212 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1800 -110.8083 -125.1672 -1.3526 -6.3861 1.5592

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