GENERAL INFO

Title: 000036796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1128.47412422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 1.6846 -0.4741 2.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7329 -143.1162 -164.0305 5.6801 4.6005 -3.4830

JOB |

Energies

Energy Value Units
SCF Done: -1128.47408777 Eh
Zero-point correction 0.419447 Eh
Thermal correction to Energy 0.443862 Eh
Thermal correction to Enthalpy 0.444806 Eh
Thermal correction to Gibbs Free Energy 0.362270 Eh
Sum of electronic and zero-point Energies -1128.054641 Eh
Sum of electronic and thermal Energies -1128.030226 Eh
Sum of electronic and thermal Enthalpies -1128.029282 Eh
Sum of electronic and thermal Free Energies -1128.111818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9528 1.6458 -0.2147 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2223 -142.2086 -164.7009 5.0224 5.0749 -0.2161

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