GENERAL INFO

Title: 000100474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -904.932546194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9811 -3.5497 -2.4136 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2232 -114.2759 -133.1951 10.2732 -2.2406 -0.8804

JOB |

Energies

Energy Value Units
SCF Done: -904.932541614 Eh
Zero-point correction 0.391196 Eh
Thermal correction to Energy 0.413786 Eh
Thermal correction to Enthalpy 0.414730 Eh
Thermal correction to Gibbs Free Energy 0.337016 Eh
Sum of electronic and zero-point Energies -904.541345 Eh
Sum of electronic and thermal Energies -904.518755 Eh
Sum of electronic and thermal Enthalpies -904.517811 Eh
Sum of electronic and thermal Free Energies -904.595525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9710 3.5946 -2.3589 5.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9058 -114.2142 -133.2155 9.3857 2.9089 1.1922

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