GENERAL INFO

Title: 000214170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO3
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: -1054.96057631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3526 -0.5566 1.5994 2.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0342 -128.3406 -142.1181 5.7952 -5.3615 -2.3931

JOB |

Energies

Energy Value Units
SCF Done: -1054.96059500 Eh
Zero-point correction 0.385424 Eh
Thermal correction to Energy 0.408325 Eh
Thermal correction to Enthalpy 0.409269 Eh
Thermal correction to Gibbs Free Energy 0.329255 Eh
Sum of electronic and zero-point Energies -1054.575171 Eh
Sum of electronic and thermal Energies -1054.552270 Eh
Sum of electronic and thermal Enthalpies -1054.551326 Eh
Sum of electronic and thermal Free Energies -1054.631340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5172 1.0039 -1.1796 2.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5875 -131.7898 -141.1982 -7.6994 0.8949 4.4715

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