GENERAL INFO

Title: 000257829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2
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: -1074.42522087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6009 6.9535 2.1095 8.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0705 -125.1179 -151.3652 18.5698 6.4598 6.6365

JOB |

Energies

Energy Value Units
SCF Done: -1074.42533063 Eh
Zero-point correction 0.426434 Eh
Thermal correction to Energy 0.451270 Eh
Thermal correction to Enthalpy 0.452214 Eh
Thermal correction to Gibbs Free Energy 0.370056 Eh
Sum of electronic and zero-point Energies -1073.998897 Eh
Sum of electronic and thermal Energies -1073.974061 Eh
Sum of electronic and thermal Enthalpies -1073.973117 Eh
Sum of electronic and thermal Free Energies -1074.055274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6213 8.3366 2.0178 8.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3266 -146.2697 -152.3421 21.6816 7.7447 1.3370

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