GENERAL INFO

Title: 000107548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 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: -1147.08637607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8380 1.5790 0.2123 7.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2299 -142.1018 -158.6969 1.4531 -11.4908 -1.0647

JOB |

Energies

Energy Value Units
SCF Done: -1147.08634185 Eh
Zero-point correction 0.381611 Eh
Thermal correction to Energy 0.407672 Eh
Thermal correction to Enthalpy 0.408616 Eh
Thermal correction to Gibbs Free Energy 0.322329 Eh
Sum of electronic and zero-point Energies -1146.704731 Eh
Sum of electronic and thermal Energies -1146.678670 Eh
Sum of electronic and thermal Enthalpies -1146.677726 Eh
Sum of electronic and thermal Free Energies -1146.764013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8794 -1.1382 -0.7780 7.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9019 -148.1203 -152.4277 -6.0896 9.6700 7.5232

Report data Creative Commons License
This HTML file Creative Commons License