GENERAL INFO

Title: 000273562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3O2
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: -1129.55049730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4115 3.0677 -2.2484 10.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8648 -155.7664 -159.5961 25.1634 -5.1734 8.5543

JOB |

Energies

Energy Value Units
SCF Done: -1129.55049912 Eh
Zero-point correction 0.440177 Eh
Thermal correction to Energy 0.465599 Eh
Thermal correction to Enthalpy 0.466543 Eh
Thermal correction to Gibbs Free Energy 0.380498 Eh
Sum of electronic and zero-point Energies -1129.110322 Eh
Sum of electronic and thermal Energies -1129.084900 Eh
Sum of electronic and thermal Enthalpies -1129.083956 Eh
Sum of electronic and thermal Free Energies -1129.170001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2327 3.7634 1.9072 10.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7050 -158.9147 -158.9586 -28.5120 -2.8597 -7.5678

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