GENERAL INFO

Title: 000160315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 7
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: -1397.15767877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4433 -2.8133 -5.6180 6.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0407 -176.6958 -175.2640 -19.0101 -11.4291 0.8196

JOB |

Energies

Energy Value Units
SCF Done: -1397.15766260 Eh
Zero-point correction 0.470730 Eh
Thermal correction to Energy 0.501401 Eh
Thermal correction to Enthalpy 0.502345 Eh
Thermal correction to Gibbs Free Energy 0.409843 Eh
Sum of electronic and zero-point Energies -1396.686932 Eh
Sum of electronic and thermal Energies -1396.656261 Eh
Sum of electronic and thermal Enthalpies -1396.655317 Eh
Sum of electronic and thermal Free Energies -1396.747820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6477 -3.0443 5.4385 6.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3349 -177.2015 -176.3419 19.2980 -8.9632 0.4412

Report data Creative Commons License
This HTML file Creative Commons License