GENERAL INFO

Title: 000213883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.08658868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2845 -2.1800 -1.3320 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9145 -131.2766 -141.4084 6.9968 3.6111 -5.4856

JOB |

Energies

Energy Value Units
SCF Done: -1035.08654538 Eh
Zero-point correction 0.398751 Eh
Thermal correction to Energy 0.421202 Eh
Thermal correction to Enthalpy 0.422147 Eh
Thermal correction to Gibbs Free Energy 0.343210 Eh
Sum of electronic and zero-point Energies -1034.687795 Eh
Sum of electronic and thermal Energies -1034.665343 Eh
Sum of electronic and thermal Enthalpies -1034.664399 Eh
Sum of electronic and thermal Free Energies -1034.743335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5836 2.9217 1.6945 3.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2125 -140.8039 -142.3324 -10.2701 -0.4892 -7.8313

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