GENERAL INFO

Title: 000055420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37121
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: -1129.63624370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4588 -4.3028 -0.9430 5.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8545 -153.3190 -144.5750 -16.9636 4.0891 1.4961

JOB |

Energies

Energy Value Units
SCF Done: -1129.63614553 Eh
Zero-point correction 0.444262 Eh
Thermal correction to Energy 0.469108 Eh
Thermal correction to Enthalpy 0.470052 Eh
Thermal correction to Gibbs Free Energy 0.384246 Eh
Sum of electronic and zero-point Energies -1129.191884 Eh
Sum of electronic and thermal Energies -1129.167038 Eh
Sum of electronic and thermal Enthalpies -1129.166094 Eh
Sum of electronic and thermal Free Energies -1129.251900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8069 -2.3789 3.4508 5.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1184 -146.0545 -148.8745 -8.7235 8.5320 2.3077

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