GENERAL INFO

Title: 000110942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.103173239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2846 -0.0199 0.7248 1.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0758 -124.9328 -128.3780 1.6031 3.9479 1.0999

JOB |

Energies

Energy Value Units
SCF Done: -906.103083963 Eh
Zero-point correction 0.414398 Eh
Thermal correction to Energy 0.436416 Eh
Thermal correction to Enthalpy 0.437360 Eh
Thermal correction to Gibbs Free Energy 0.359876 Eh
Sum of electronic and zero-point Energies -905.688686 Eh
Sum of electronic and thermal Energies -905.666668 Eh
Sum of electronic and thermal Enthalpies -905.665724 Eh
Sum of electronic and thermal Free Energies -905.743208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3059 -0.1286 0.6745 1.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2488 -125.1567 -127.9475 0.2597 -4.5347 -0.6621

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