GENERAL INFO

Title: 000056782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36287
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: -1054.94194257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3270 0.1372 -2.8670 3.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8348 -133.4980 -137.4355 5.5841 5.5370 -0.1103

JOB |

Energies

Energy Value Units
SCF Done: -1054.94193183 Eh
Zero-point correction 0.386132 Eh
Thermal correction to Energy 0.408593 Eh
Thermal correction to Enthalpy 0.409537 Eh
Thermal correction to Gibbs Free Energy 0.329117 Eh
Sum of electronic and zero-point Energies -1054.555800 Eh
Sum of electronic and thermal Energies -1054.533339 Eh
Sum of electronic and thermal Enthalpies -1054.532395 Eh
Sum of electronic and thermal Free Energies -1054.612815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2042 0.5991 2.9037 3.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2382 -136.3748 -138.1218 -0.1362 -5.7621 -3.3554

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