GENERAL INFO

Title: 000211547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O2
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: -1127.21481062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2765 -2.5312 -1.8010 4.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6227 -135.8893 -155.5649 0.7985 -0.1370 3.0654

JOB |

Energies

Energy Value Units
SCF Done: -1127.21477342 Eh
Zero-point correction 0.396176 Eh
Thermal correction to Energy 0.420775 Eh
Thermal correction to Enthalpy 0.421719 Eh
Thermal correction to Gibbs Free Energy 0.338518 Eh
Sum of electronic and zero-point Energies -1126.818597 Eh
Sum of electronic and thermal Energies -1126.793999 Eh
Sum of electronic and thermal Enthalpies -1126.793054 Eh
Sum of electronic and thermal Free Energies -1126.876255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4373 -2.4231 1.6424 4.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4379 -134.7225 -155.9486 -1.0651 -0.2522 -1.8444

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