GENERAL INFO

Title: 000191245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115274
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: -1054.91893001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5256 3.4742 -2.0600 4.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8029 -143.6947 -137.1488 -17.1326 -8.8196 -3.3012

JOB |

Energies

Energy Value Units
SCF Done: -1054.91892108 Eh
Zero-point correction 0.380407 Eh
Thermal correction to Energy 0.405193 Eh
Thermal correction to Enthalpy 0.406138 Eh
Thermal correction to Gibbs Free Energy 0.324198 Eh
Sum of electronic and zero-point Energies -1054.538515 Eh
Sum of electronic and thermal Energies -1054.513728 Eh
Sum of electronic and thermal Enthalpies -1054.512783 Eh
Sum of electronic and thermal Free Energies -1054.594723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6212 -3.9031 0.9831 4.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1577 -141.8261 -139.6470 13.2360 13.3072 -4.7347

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