GENERAL INFO

Title: 000197775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 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: -1317.17355058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 -0.3605 0.3893 0.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5305 -150.4312 -159.7654 -2.2275 5.0923 -3.8693

JOB |

Energies

Energy Value Units
SCF Done: -1317.17352509 Eh
Zero-point correction 0.383109 Eh
Thermal correction to Energy 0.406333 Eh
Thermal correction to Enthalpy 0.407277 Eh
Thermal correction to Gibbs Free Energy 0.330732 Eh
Sum of electronic and zero-point Energies -1316.790416 Eh
Sum of electronic and thermal Energies -1316.767192 Eh
Sum of electronic and thermal Enthalpies -1316.766248 Eh
Sum of electronic and thermal Free Energies -1316.842793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 0.3708 0.3793 0.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3751 -150.2256 -160.0900 -2.4237 -4.8207 3.5920

Report data Creative Commons License
This HTML file Creative Commons License