GENERAL INFO

Title: 000151195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1129.63356751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7403 0.0817 4.2970 5.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8627 -141.9210 -160.9752 -7.2937 -26.9351 4.9554

JOB |

Energies

Energy Value Units
SCF Done: -1129.63350183 Eh
Zero-point correction 0.443695 Eh
Thermal correction to Energy 0.469269 Eh
Thermal correction to Enthalpy 0.470214 Eh
Thermal correction to Gibbs Free Energy 0.385072 Eh
Sum of electronic and zero-point Energies -1129.189807 Eh
Sum of electronic and thermal Energies -1129.164232 Eh
Sum of electronic and thermal Enthalpies -1129.163288 Eh
Sum of electronic and thermal Free Energies -1129.248430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7318 -0.4892 -4.2774 5.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5078 -141.5794 -161.5431 8.8826 25.2013 3.2569

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