GENERAL INFO

Title: 000210656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3O
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: -1054.48471053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0341 1.8080 0.4986 4.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1772 -144.6569 -150.4325 4.5623 -0.8832 -0.8268

JOB |

Energies

Energy Value Units
SCF Done: -1054.48474514 Eh
Zero-point correction 0.441255 Eh
Thermal correction to Energy 0.464005 Eh
Thermal correction to Enthalpy 0.464950 Eh
Thermal correction to Gibbs Free Energy 0.386266 Eh
Sum of electronic and zero-point Energies -1054.043490 Eh
Sum of electronic and thermal Energies -1054.020740 Eh
Sum of electronic and thermal Enthalpies -1054.019796 Eh
Sum of electronic and thermal Free Energies -1054.098479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9708 1.9623 0.4174 4.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7216 -144.8073 -150.4292 3.4000 -0.7671 -0.9924

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