GENERAL INFO

Title: 000149166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1392.40828763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7634 1.2527 0.4622 1.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5037 -184.9416 -165.6454 -10.5667 6.7773 8.9760

JOB |

Energies

Energy Value Units
SCF Done: -1392.40830816 Eh
Zero-point correction 0.387938 Eh
Thermal correction to Energy 0.413923 Eh
Thermal correction to Enthalpy 0.414867 Eh
Thermal correction to Gibbs Free Energy 0.330618 Eh
Sum of electronic and zero-point Energies -1392.020371 Eh
Sum of electronic and thermal Energies -1391.994386 Eh
Sum of electronic and thermal Enthalpies -1391.993441 Eh
Sum of electronic and thermal Free Energies -1392.077690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7307 -1.0633 -0.8370 1.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9408 -189.2416 -162.1879 10.2557 -3.1990 1.4175

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