GENERAL INFO

Title: 000068573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1020.24528440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7185 -0.6079 -0.1232 3.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8853 -136.6404 -148.0383 13.2078 -8.4108 -3.7664

JOB |

Energies

Energy Value Units
SCF Done: -1020.24530155 Eh
Zero-point correction 0.433560 Eh
Thermal correction to Energy 0.455973 Eh
Thermal correction to Enthalpy 0.456917 Eh
Thermal correction to Gibbs Free Energy 0.383475 Eh
Sum of electronic and zero-point Energies -1019.811741 Eh
Sum of electronic and thermal Energies -1019.789329 Eh
Sum of electronic and thermal Enthalpies -1019.788384 Eh
Sum of electronic and thermal Free Energies -1019.861826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7229 -0.5700 0.1659 3.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4351 -136.8664 -148.2781 -13.5855 -8.6831 3.4783

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