GENERAL INFO

Title: 000298396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO3
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: -1093.00988929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5176 1.4386 -1.0066 2.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4343 -135.4251 -144.7125 -2.0850 8.4815 4.1440

JOB |

Energies

Energy Value Units
SCF Done: -1093.00978126 Eh
Zero-point correction 0.393105 Eh
Thermal correction to Energy 0.413398 Eh
Thermal correction to Enthalpy 0.414342 Eh
Thermal correction to Gibbs Free Energy 0.342441 Eh
Sum of electronic and zero-point Energies -1092.616676 Eh
Sum of electronic and thermal Energies -1092.596383 Eh
Sum of electronic and thermal Enthalpies -1092.595439 Eh
Sum of electronic and thermal Free Energies -1092.667340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1889 -1.6095 1.1759 2.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1378 -134.8556 -145.3539 -0.7038 -8.9643 1.3266

Report data Creative Commons License
This HTML file Creative Commons License