GENERAL INFO

Title: 000213413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO2
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: -903.671404478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0857 -1.1349 1.5715 2.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2744 -113.3345 -125.7293 -1.1350 1.9174 -3.5050

JOB |

Energies

Energy Value Units
SCF Done: -903.671447742 Eh
Zero-point correction 0.367194 Eh
Thermal correction to Energy 0.388656 Eh
Thermal correction to Enthalpy 0.389600 Eh
Thermal correction to Gibbs Free Energy 0.314487 Eh
Sum of electronic and zero-point Energies -903.304254 Eh
Sum of electronic and thermal Energies -903.282792 Eh
Sum of electronic and thermal Enthalpies -903.281848 Eh
Sum of electronic and thermal Free Energies -903.356960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4109 -2.3755 -1.5133 2.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0356 -115.5162 -126.4779 -3.5566 -0.3332 2.6130

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