GENERAL INFO

Title: 000064650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 1
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: -829.751231732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0099 1.1887 1.0425 1.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9117 -118.2137 -119.8652 -3.9015 -1.5004 2.4936

JOB |

Energies

Energy Value Units
SCF Done: -829.751182012 Eh
Zero-point correction 0.392561 Eh
Thermal correction to Energy 0.410172 Eh
Thermal correction to Enthalpy 0.411117 Eh
Thermal correction to Gibbs Free Energy 0.348944 Eh
Sum of electronic and zero-point Energies -829.358621 Eh
Sum of electronic and thermal Energies -829.341010 Eh
Sum of electronic and thermal Enthalpies -829.340065 Eh
Sum of electronic and thermal Free Energies -829.402238 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9494 -1.2353 -1.0449 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2449 -117.8548 -119.8657 4.2380 1.4831 2.5797

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