GENERAL INFO

Title: 000078552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 3 O 1
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: -1054.86683605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2360 -5.7452 -0.7177 15.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3003 -125.9235 -135.3352 2.8660 -2.4608 -8.8996

JOB |

Energies

Energy Value Units
SCF Done: -1054.86678584 Eh
Zero-point correction 0.452511 Eh
Thermal correction to Energy 0.477003 Eh
Thermal correction to Enthalpy 0.477948 Eh
Thermal correction to Gibbs Free Energy 0.397413 Eh
Sum of electronic and zero-point Energies -1054.414275 Eh
Sum of electronic and thermal Energies -1054.389782 Eh
Sum of electronic and thermal Enthalpies -1054.388838 Eh
Sum of electronic and thermal Free Energies -1054.469373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6271 -4.7301 -1.7748 14.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9825 -124.7430 -137.0350 -1.0648 -0.3807 -7.7747

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