GENERAL INFO

Title: 000001309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1024
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: -1317.20659933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2912 -3.5987 -0.0704 3.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2065 -154.3973 -157.7749 4.0468 -6.0211 2.3244

JOB |

Energies

Energy Value Units
SCF Done: -1317.20660221 Eh
Zero-point correction 0.381531 Eh
Thermal correction to Energy 0.406902 Eh
Thermal correction to Enthalpy 0.407846 Eh
Thermal correction to Gibbs Free Energy 0.325383 Eh
Sum of electronic and zero-point Energies -1316.825071 Eh
Sum of electronic and thermal Energies -1316.799701 Eh
Sum of electronic and thermal Enthalpies -1316.798756 Eh
Sum of electronic and thermal Free Energies -1316.881219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2212 3.6037 0.0675 3.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0241 -154.7371 -158.0667 -4.4586 5.9640 2.1609

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