GENERAL INFO

Title: 000018240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1133.44467403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0670 -0.1985 -1.4309 1.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4999 -143.5098 -152.4510 -4.8853 3.4737 5.3867

JOB |

Energies

Energy Value Units
SCF Done: -1133.44468889 Eh
Zero-point correction 0.440350 Eh
Thermal correction to Energy 0.465914 Eh
Thermal correction to Enthalpy 0.466858 Eh
Thermal correction to Gibbs Free Energy 0.380941 Eh
Sum of electronic and zero-point Energies -1133.004339 Eh
Sum of electronic and thermal Energies -1132.978775 Eh
Sum of electronic and thermal Enthalpies -1132.977830 Eh
Sum of electronic and thermal Free Energies -1133.063748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.9354 1.1028 1.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2378 -141.5677 -155.4178 2.6930 4.5722 1.2342

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