GENERAL INFO

Title: 000219101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO3
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: -1056.14971126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 -2.2445 -0.4255 2.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0117 -147.9339 -131.5958 8.2604 6.5144 -1.2540

JOB |

Energies

Energy Value Units
SCF Done: -1056.14971881 Eh
Zero-point correction 0.407990 Eh
Thermal correction to Energy 0.430654 Eh
Thermal correction to Enthalpy 0.431599 Eh
Thermal correction to Gibbs Free Energy 0.355022 Eh
Sum of electronic and zero-point Energies -1055.741729 Eh
Sum of electronic and thermal Energies -1055.719064 Eh
Sum of electronic and thermal Enthalpies -1055.718120 Eh
Sum of electronic and thermal Free Energies -1055.794697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0637 1.1622 1.9658 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0947 -137.4593 -142.1200 -0.4095 -10.5070 -7.8655

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