GENERAL INFO

Title: 000218447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -980.941153154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1450 3.2413 -0.7924 3.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8067 -119.8470 -141.5788 9.2299 -3.5829 -4.9906

JOB |

Energies

Energy Value Units
SCF Done: -980.941152551 Eh
Zero-point correction 0.401684 Eh
Thermal correction to Energy 0.424919 Eh
Thermal correction to Enthalpy 0.425863 Eh
Thermal correction to Gibbs Free Energy 0.345798 Eh
Sum of electronic and zero-point Energies -980.539468 Eh
Sum of electronic and thermal Energies -980.516234 Eh
Sum of electronic and thermal Enthalpies -980.515290 Eh
Sum of electronic and thermal Free Energies -980.595355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2747 3.2967 0.4591 3.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4881 -119.0619 -142.3657 -8.8612 -2.3795 2.8317

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