GENERAL INFO

Title: 000134131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67938
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: -945.107182842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 0.8517 0.0440 1.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1990 -136.5206 -140.5670 4.6378 9.5166 -2.0595

JOB |

Energies

Energy Value Units
SCF Done: -945.107212026 Eh
Zero-point correction 0.428148 Eh
Thermal correction to Energy 0.450186 Eh
Thermal correction to Enthalpy 0.451130 Eh
Thermal correction to Gibbs Free Energy 0.374789 Eh
Sum of electronic and zero-point Energies -944.679064 Eh
Sum of electronic and thermal Energies -944.657026 Eh
Sum of electronic and thermal Enthalpies -944.656082 Eh
Sum of electronic and thermal Free Energies -944.732423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9787 -0.8363 -0.1766 1.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2648 -135.9059 -141.1385 -3.1081 -10.0981 -1.2930

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