GENERAL INFO

Title: 000026478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 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: -937.850803141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9670 2.4829 0.2837 3.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5715 -113.1213 -134.4424 -1.2286 -3.1578 1.8923

JOB |

Energies

Energy Value Units
SCF Done: -937.850791764 Eh
Zero-point correction 0.373092 Eh
Thermal correction to Energy 0.394470 Eh
Thermal correction to Enthalpy 0.395414 Eh
Thermal correction to Gibbs Free Energy 0.320109 Eh
Sum of electronic and zero-point Energies -937.477700 Eh
Sum of electronic and thermal Energies -937.456322 Eh
Sum of electronic and thermal Enthalpies -937.455378 Eh
Sum of electronic and thermal Free Energies -937.530682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7728 2.5974 0.4735 3.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4196 -114.0919 -133.6937 -1.7596 -4.0537 3.6427

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