GENERAL INFO

Title: 000052463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33945
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: -1054.92273062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5637 1.4929 -2.9760 4.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3047 -129.0373 -139.6938 -2.7302 3.6323 -11.4308

JOB |

Energies

Energy Value Units
SCF Done: -1054.92271860 Eh
Zero-point correction 0.382821 Eh
Thermal correction to Energy 0.406986 Eh
Thermal correction to Enthalpy 0.407930 Eh
Thermal correction to Gibbs Free Energy 0.325311 Eh
Sum of electronic and zero-point Energies -1054.539898 Eh
Sum of electronic and thermal Energies -1054.515733 Eh
Sum of electronic and thermal Enthalpies -1054.514789 Eh
Sum of electronic and thermal Free Energies -1054.597408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8008 -2.1165 2.3097 4.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7411 -123.6413 -145.9436 3.6156 -1.1002 -6.3419

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