GENERAL INFO

Title: 000018266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.37015686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1268 -0.8953 -0.9959 1.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6779 -149.7099 -140.6944 5.7353 0.4006 -1.4030

JOB |

Energies

Energy Value Units
SCF Done: -1095.37022434 Eh
Zero-point correction 0.432363 Eh
Thermal correction to Energy 0.457545 Eh
Thermal correction to Enthalpy 0.458489 Eh
Thermal correction to Gibbs Free Energy 0.374771 Eh
Sum of electronic and zero-point Energies -1094.937862 Eh
Sum of electronic and thermal Energies -1094.912680 Eh
Sum of electronic and thermal Enthalpies -1094.911736 Eh
Sum of electronic and thermal Free Energies -1094.995454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1887 0.6390 -1.1143 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6987 -149.2829 -141.3867 4.5026 -0.8391 2.9870

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