GENERAL INFO

Title: 000201712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 6
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: -1372.64726216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6160 2.1162 -0.6408 6.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2345 -159.0709 -173.2462 0.4751 -3.2281 1.0294

JOB |

Energies

Energy Value Units
SCF Done: -1372.64728934 Eh
Zero-point correction 0.398551 Eh
Thermal correction to Energy 0.426150 Eh
Thermal correction to Enthalpy 0.427094 Eh
Thermal correction to Gibbs Free Energy 0.336013 Eh
Sum of electronic and zero-point Energies -1372.248738 Eh
Sum of electronic and thermal Energies -1372.221139 Eh
Sum of electronic and thermal Enthalpies -1372.220195 Eh
Sum of electronic and thermal Free Energies -1372.311276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8298 -1.3670 0.3878 6.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6231 -160.4076 -171.3889 -4.9220 1.5811 5.4999

Report data Creative Commons License
This HTML file Creative Commons License