GENERAL INFO

Title: 000262145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO2
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: -1020.21421132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1390 -0.9794 0.4645 1.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4497 -135.1643 -136.7246 5.1550 -1.3195 -0.1738

JOB |

Energies

Energy Value Units
SCF Done: -1020.21415585 Eh
Zero-point correction 0.434262 Eh
Thermal correction to Energy 0.455215 Eh
Thermal correction to Enthalpy 0.456159 Eh
Thermal correction to Gibbs Free Energy 0.383297 Eh
Sum of electronic and zero-point Energies -1019.779893 Eh
Sum of electronic and thermal Energies -1019.758941 Eh
Sum of electronic and thermal Enthalpies -1019.757996 Eh
Sum of electronic and thermal Free Energies -1019.830859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 -0.9983 -0.4248 1.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4007 -135.2961 -136.7400 -5.4014 -1.1994 0.0671

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