GENERAL INFO

Title: 000038491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -945.085402434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4212 1.0843 0.4260 1.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6812 -129.7460 -135.5919 -0.0224 3.2429 0.7729

JOB |

Energies

Energy Value Units
SCF Done: -945.085335031 Eh
Zero-point correction 0.428459 Eh
Thermal correction to Energy 0.450556 Eh
Thermal correction to Enthalpy 0.451500 Eh
Thermal correction to Gibbs Free Energy 0.375283 Eh
Sum of electronic and zero-point Energies -944.656876 Eh
Sum of electronic and thermal Energies -944.634779 Eh
Sum of electronic and thermal Enthalpies -944.633835 Eh
Sum of electronic and thermal Free Energies -944.710052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1814 1.1536 0.4118 1.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2589 -129.8322 -136.0697 0.5827 3.1057 -0.1042

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