GENERAL INFO

Title: 000157478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95035
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: -1317.20377882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0589 -5.0341 -1.0186 5.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0633 -158.5746 -161.6240 0.2297 0.0985 -1.8354

JOB |

Energies

Energy Value Units
SCF Done: -1317.20378034 Eh
Zero-point correction 0.381000 Eh
Thermal correction to Energy 0.405710 Eh
Thermal correction to Enthalpy 0.406655 Eh
Thermal correction to Gibbs Free Energy 0.325580 Eh
Sum of electronic and zero-point Energies -1316.822780 Eh
Sum of electronic and thermal Energies -1316.798070 Eh
Sum of electronic and thermal Enthalpies -1316.797126 Eh
Sum of electronic and thermal Free Energies -1316.878201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0694 5.0357 0.9996 5.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8804 -158.6315 -161.6302 -0.6287 0.0066 -1.8839

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