GENERAL INFO

Title: 000213885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O
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: -999.212463902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1415 -2.2581 -1.8892 2.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8173 -137.0982 -144.5788 8.3115 7.2278 -6.1545

JOB |

Energies

Energy Value Units
SCF Done: -999.212350078 Eh
Zero-point correction 0.422697 Eh
Thermal correction to Energy 0.444511 Eh
Thermal correction to Enthalpy 0.445455 Eh
Thermal correction to Gibbs Free Energy 0.368728 Eh
Sum of electronic and zero-point Energies -998.789653 Eh
Sum of electronic and thermal Energies -998.767840 Eh
Sum of electronic and thermal Enthalpies -998.766895 Eh
Sum of electronic and thermal Free Energies -998.843622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4794 1.8050 1.8005 2.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9981 -141.6598 -144.8352 -0.1818 -1.0001 -8.3094

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