GENERAL INFO

Title: 000093481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 3
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: -1164.33842094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2692 -0.2072 -0.0276 0.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8775 -158.8197 -157.2176 -5.8598 0.2373 0.1755

JOB |

Energies

Energy Value Units
SCF Done: -1164.33839542 Eh
Zero-point correction 0.393178 Eh
Thermal correction to Energy 0.417229 Eh
Thermal correction to Enthalpy 0.418173 Eh
Thermal correction to Gibbs Free Energy 0.337286 Eh
Sum of electronic and zero-point Energies -1163.945218 Eh
Sum of electronic and thermal Energies -1163.921167 Eh
Sum of electronic and thermal Enthalpies -1163.920222 Eh
Sum of electronic and thermal Free Energies -1164.001110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2608 -0.2176 -0.0284 0.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3131 -158.2446 -157.2168 -7.8871 0.1161 0.1869

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