GENERAL INFO

Title: 000004932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1095.38020830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8305 -2.2889 -1.5166 3.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9667 -142.9816 -149.3487 4.5650 3.1367 -1.9017

JOB |

Energies

Energy Value Units
SCF Done: -1095.38020005 Eh
Zero-point correction 0.433826 Eh
Thermal correction to Energy 0.459064 Eh
Thermal correction to Enthalpy 0.460008 Eh
Thermal correction to Gibbs Free Energy 0.374146 Eh
Sum of electronic and zero-point Energies -1094.946374 Eh
Sum of electronic and thermal Energies -1094.921136 Eh
Sum of electronic and thermal Enthalpies -1094.920192 Eh
Sum of electronic and thermal Free Energies -1095.006054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6945 3.4350 -0.9403 3.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9157 -141.8034 -146.7383 -3.9878 -7.0194 4.1650

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