GENERAL INFO

Title: 000001974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1093.07623909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5420 -2.4223 0.7555 2.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2487 -140.1669 -152.7008 8.1838 0.1894 -5.3609

JOB |

Energies

Energy Value Units
SCF Done: -1093.07616573 Eh
Zero-point correction 0.390386 Eh
Thermal correction to Energy 0.413881 Eh
Thermal correction to Enthalpy 0.414825 Eh
Thermal correction to Gibbs Free Energy 0.334060 Eh
Sum of electronic and zero-point Energies -1092.685779 Eh
Sum of electronic and thermal Energies -1092.662285 Eh
Sum of electronic and thermal Enthalpies -1092.661341 Eh
Sum of electronic and thermal Free Energies -1092.742106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5621 2.4978 -0.3715 2.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0225 -139.0273 -154.0407 -8.9107 -2.0548 -2.8924

Report data Creative Commons License
This HTML file Creative Commons License