GENERAL INFO

Title: 000060450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1150.68060176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2066 2.8049 -0.5315 3.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9792 -160.4209 -144.6148 3.0510 -0.0229 -4.3560

JOB |

Energies

Energy Value Units
SCF Done: -1150.68056138 Eh
Zero-point correction 0.449893 Eh
Thermal correction to Energy 0.476288 Eh
Thermal correction to Enthalpy 0.477232 Eh
Thermal correction to Gibbs Free Energy 0.389960 Eh
Sum of electronic and zero-point Energies -1150.230669 Eh
Sum of electronic and thermal Energies -1150.204273 Eh
Sum of electronic and thermal Enthalpies -1150.203329 Eh
Sum of electronic and thermal Free Energies -1150.290602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3350 3.3048 -0.5591 3.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3066 -160.6370 -145.3828 0.0425 -0.8843 -5.2522

Report data Creative Commons License
This HTML file Creative Commons License