GENERAL INFO

Title: 000218331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129559
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: -1020.25864894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5171 0.0487 0.0536 1.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4608 -137.5317 -141.4120 1.8910 -0.3979 5.6512

JOB |

Energies

Energy Value Units
SCF Done: -1020.25861288 Eh
Zero-point correction 0.435390 Eh
Thermal correction to Energy 0.456170 Eh
Thermal correction to Enthalpy 0.457114 Eh
Thermal correction to Gibbs Free Energy 0.385329 Eh
Sum of electronic and zero-point Energies -1019.823222 Eh
Sum of electronic and thermal Energies -1019.802443 Eh
Sum of electronic and thermal Enthalpies -1019.801499 Eh
Sum of electronic and thermal Free Energies -1019.873284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5131 -0.1019 0.0921 1.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6642 -135.6832 -143.5592 0.7797 0.1540 4.4667

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