GENERAL INFO

Title: 000179173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1148.29017604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9996 3.1824 -2.4182 4.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8745 -160.1759 -152.2094 -2.5270 3.9382 11.0817

JOB |

Energies

Energy Value Units
SCF Done: -1148.29009599 Eh
Zero-point correction 0.404495 Eh
Thermal correction to Energy 0.430858 Eh
Thermal correction to Enthalpy 0.431802 Eh
Thermal correction to Gibbs Free Energy 0.342271 Eh
Sum of electronic and zero-point Energies -1147.885601 Eh
Sum of electronic and thermal Energies -1147.859238 Eh
Sum of electronic and thermal Enthalpies -1147.858294 Eh
Sum of electronic and thermal Free Energies -1147.947825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3502 1.2481 -4.2298 4.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8124 -144.1254 -167.3278 -2.8610 5.0168 -3.9235

Report data Creative Commons License
This HTML file Creative Commons License