GENERAL INFO

Title: 000210621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N3O3
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: -1205.93889637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5296 0.6454 -2.1748 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7646 -155.2668 -160.9992 8.9731 -12.3584 -0.8564

JOB |

Energies

Energy Value Units
SCF Done: -1205.93884779 Eh
Zero-point correction 0.467393 Eh
Thermal correction to Energy 0.494501 Eh
Thermal correction to Enthalpy 0.495445 Eh
Thermal correction to Gibbs Free Energy 0.406231 Eh
Sum of electronic and zero-point Energies -1205.471454 Eh
Sum of electronic and thermal Energies -1205.444347 Eh
Sum of electronic and thermal Enthalpies -1205.443403 Eh
Sum of electronic and thermal Free Energies -1205.532617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4312 1.1257 -2.0422 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8070 -154.3853 -160.2312 12.3664 -11.6971 -0.4754

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