GENERAL INFO

Title: 000161043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.87439830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6569 -1.1762 1.5273 19.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1424 -102.5304 -150.5721 19.4129 5.3290 2.7061

JOB |

Energies

Energy Value Units
SCF Done: -1128.87448571 Eh
Zero-point correction 0.435560 Eh
Thermal correction to Energy 0.459891 Eh
Thermal correction to Enthalpy 0.460835 Eh
Thermal correction to Gibbs Free Energy 0.382099 Eh
Sum of electronic and zero-point Energies -1128.438925 Eh
Sum of electronic and thermal Energies -1128.414595 Eh
Sum of electronic and thermal Enthalpies -1128.413650 Eh
Sum of electronic and thermal Free Energies -1128.492387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6434 -3.0147 1.9238 18.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6344 -106.8925 -150.4616 12.1643 6.0058 0.6676

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