GENERAL INFO

Title: 000178789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 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: -1014.26699611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4821 -6.1872 1.5876 6.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6818 -137.5017 -136.1891 13.7280 0.8826 2.2243

JOB |

Energies

Energy Value Units
SCF Done: -1014.26705106 Eh
Zero-point correction 0.403022 Eh
Thermal correction to Energy 0.425957 Eh
Thermal correction to Enthalpy 0.426901 Eh
Thermal correction to Gibbs Free Energy 0.351809 Eh
Sum of electronic and zero-point Energies -1013.864029 Eh
Sum of electronic and thermal Energies -1013.841094 Eh
Sum of electronic and thermal Enthalpies -1013.840150 Eh
Sum of electronic and thermal Free Energies -1013.915242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6165 4.7971 -1.6205 6.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1284 -143.7698 -136.2950 -4.9742 -1.6314 1.6836

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