GENERAL INFO

Title: 000127862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66400
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: -829.747447954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5463 0.2771 2.8321 3.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2031 -119.7669 -120.8755 -0.7631 -1.5722 -4.0727

JOB |

Energies

Energy Value Units
SCF Done: -829.747530470 Eh
Zero-point correction 0.388066 Eh
Thermal correction to Energy 0.407112 Eh
Thermal correction to Enthalpy 0.408057 Eh
Thermal correction to Gibbs Free Energy 0.340329 Eh
Sum of electronic and zero-point Energies -829.359464 Eh
Sum of electronic and thermal Energies -829.340418 Eh
Sum of electronic and thermal Enthalpies -829.339474 Eh
Sum of electronic and thermal Free Energies -829.407202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4629 -0.9779 2.7190 3.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6279 -121.2696 -119.0766 -1.9985 1.5310 3.7046

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