GENERAL INFO

Title: 000217725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O2
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: -1075.55775596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5307 0.2701 -2.8456 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9391 -150.9592 -150.4650 -4.3803 16.8485 -5.7394

JOB |

Energies

Energy Value Units
SCF Done: -1075.55775911 Eh
Zero-point correction 0.446285 Eh
Thermal correction to Energy 0.472226 Eh
Thermal correction to Enthalpy 0.473170 Eh
Thermal correction to Gibbs Free Energy 0.387550 Eh
Sum of electronic and zero-point Energies -1075.111474 Eh
Sum of electronic and thermal Energies -1075.085533 Eh
Sum of electronic and thermal Enthalpies -1075.084589 Eh
Sum of electronic and thermal Free Energies -1075.170209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6780 2.6930 0.3879 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4227 -149.8950 -153.1303 15.1923 0.0530 -4.4171

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