GENERAL INFO

Title: 000217727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132298
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: -1075.57018998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4835 -2.2439 -1.1859 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5218 -151.9870 -155.7669 10.5412 5.9781 -0.8941

JOB |

Energies

Energy Value Units
SCF Done: -1075.57018057 Eh
Zero-point correction 0.446767 Eh
Thermal correction to Energy 0.472039 Eh
Thermal correction to Enthalpy 0.472983 Eh
Thermal correction to Gibbs Free Energy 0.388041 Eh
Sum of electronic and zero-point Energies -1075.123414 Eh
Sum of electronic and thermal Energies -1075.098142 Eh
Sum of electronic and thermal Enthalpies -1075.097198 Eh
Sum of electronic and thermal Free Energies -1075.182139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5238 2.4000 0.6333 4.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7082 -154.5975 -153.1699 10.6663 3.0512 2.2061

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