GENERAL INFO

Title: 000288533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O2
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: -1075.54248201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2775 0.6812 -0.2624 3.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8147 -146.2499 -148.4021 2.2785 8.7869 -2.4138

JOB |

Energies

Energy Value Units
SCF Done: -1075.54244985 Eh
Zero-point correction 0.448041 Eh
Thermal correction to Energy 0.472995 Eh
Thermal correction to Enthalpy 0.473939 Eh
Thermal correction to Gibbs Free Energy 0.388617 Eh
Sum of electronic and zero-point Energies -1075.094409 Eh
Sum of electronic and thermal Energies -1075.069455 Eh
Sum of electronic and thermal Enthalpies -1075.068511 Eh
Sum of electronic and thermal Free Energies -1075.153833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3004 -0.5467 0.2918 3.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9871 -146.3842 -148.6505 -2.1574 -8.6818 -2.7961

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