GENERAL INFO

Title: 000216589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O3
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: -1149.49055043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8365 -4.5218 1.1100 4.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0400 -141.1973 -158.0009 4.1130 3.9373 -9.1817

JOB |

Energies

Energy Value Units
SCF Done: -1149.49056617 Eh
Zero-point correction 0.430379 Eh
Thermal correction to Energy 0.455801 Eh
Thermal correction to Enthalpy 0.456745 Eh
Thermal correction to Gibbs Free Energy 0.373016 Eh
Sum of electronic and zero-point Energies -1149.060187 Eh
Sum of electronic and thermal Energies -1149.034765 Eh
Sum of electronic and thermal Enthalpies -1149.033821 Eh
Sum of electronic and thermal Free Energies -1149.117550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9379 -4.5510 -0.8868 4.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2438 -140.5952 -158.7787 -4.1387 4.2201 8.5023

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