GENERAL INFO

Title: 000054401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1149.49349599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1631 1.7845 1.1954 2.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4896 -141.1031 -164.2614 -2.4024 -13.0277 -8.1315

JOB |

Energies

Energy Value Units
SCF Done: -1149.49340665 Eh
Zero-point correction 0.428887 Eh
Thermal correction to Energy 0.454741 Eh
Thermal correction to Enthalpy 0.455685 Eh
Thermal correction to Gibbs Free Energy 0.369502 Eh
Sum of electronic and zero-point Energies -1149.064520 Eh
Sum of electronic and thermal Energies -1149.038666 Eh
Sum of electronic and thermal Enthalpies -1149.037722 Eh
Sum of electronic and thermal Free Energies -1149.123905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3463 -1.9407 0.6238 2.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3322 -147.9345 -158.1663 -7.4259 10.7078 12.8695

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