GENERAL INFO

Title: 000289258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183554
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: -1035.09957855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8214 -2.7448 -1.8388 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3479 -138.2337 -141.5990 15.5425 6.2155 -8.3937

JOB |

Energies

Energy Value Units
SCF Done: -1035.09961120 Eh
Zero-point correction 0.402613 Eh
Thermal correction to Energy 0.423030 Eh
Thermal correction to Enthalpy 0.423974 Eh
Thermal correction to Gibbs Free Energy 0.353983 Eh
Sum of electronic and zero-point Energies -1034.696998 Eh
Sum of electronic and thermal Energies -1034.676582 Eh
Sum of electronic and thermal Enthalpies -1034.675637 Eh
Sum of electronic and thermal Free Energies -1034.745628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8389 2.6218 1.9945 3.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9365 -137.2494 -142.8947 -14.4835 -6.7576 -8.3456

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