GENERAL INFO

Title: 000259676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160068
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: -1056.10253795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1478 -0.9718 -0.3774 1.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0780 -124.4254 -145.2591 10.1802 -0.3098 -1.9317

JOB |

Energies

Energy Value Units
SCF Done: -1056.10253186 Eh
Zero-point correction 0.406585 Eh
Thermal correction to Energy 0.430509 Eh
Thermal correction to Enthalpy 0.431453 Eh
Thermal correction to Gibbs Free Energy 0.351962 Eh
Sum of electronic and zero-point Energies -1055.695947 Eh
Sum of electronic and thermal Energies -1055.672023 Eh
Sum of electronic and thermal Enthalpies -1055.671079 Eh
Sum of electronic and thermal Free Energies -1055.750570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1437 -0.9682 0.3984 1.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2122 -124.3884 -145.2947 -10.1659 -0.3988 2.1148

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