GENERAL INFO

Title: 000236614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136265
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: -1056.10791836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3771 -0.6415 0.0795 1.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6281 -131.7443 -135.3706 1.2720 -5.9696 -1.4250

JOB |

Energies

Energy Value Units
SCF Done: -1056.10787048 Eh
Zero-point correction 0.408311 Eh
Thermal correction to Energy 0.430414 Eh
Thermal correction to Enthalpy 0.431358 Eh
Thermal correction to Gibbs Free Energy 0.354481 Eh
Sum of electronic and zero-point Energies -1055.699559 Eh
Sum of electronic and thermal Energies -1055.677457 Eh
Sum of electronic and thermal Enthalpies -1055.676513 Eh
Sum of electronic and thermal Free Energies -1055.753389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4189 -0.5304 -0.1305 1.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3135 -133.1489 -133.0583 1.7847 -3.4343 2.2885

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