GENERAL INFO

Title: 000056542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -1054.84657299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2348 0.1277 -1.6886 5.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2193 -129.4693 -139.2843 -6.9276 -1.2334 -0.2571

JOB |

Energies

Energy Value Units
SCF Done: -1054.84659413 Eh
Zero-point correction 0.380092 Eh
Thermal correction to Energy 0.404595 Eh
Thermal correction to Enthalpy 0.405539 Eh
Thermal correction to Gibbs Free Energy 0.323155 Eh
Sum of electronic and zero-point Energies -1054.466502 Eh
Sum of electronic and thermal Energies -1054.441999 Eh
Sum of electronic and thermal Enthalpies -1054.441055 Eh
Sum of electronic and thermal Free Energies -1054.523440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5752 -1.8973 -2.3958 5.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9411 -138.1405 -138.4305 -5.6433 -2.6016 1.4883

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