GENERAL INFO

Title: 000003894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1316.06121249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9140 -3.2200 2.3545 5.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3310 -173.9857 -150.2020 21.6227 -0.8814 10.9536

JOB |

Energies

Energy Value Units
SCF Done: -1316.06119157 Eh
Zero-point correction 0.356484 Eh
Thermal correction to Energy 0.382469 Eh
Thermal correction to Enthalpy 0.383413 Eh
Thermal correction to Gibbs Free Energy 0.296573 Eh
Sum of electronic and zero-point Energies -1315.704708 Eh
Sum of electronic and thermal Energies -1315.678723 Eh
Sum of electronic and thermal Enthalpies -1315.677779 Eh
Sum of electronic and thermal Free Energies -1315.764619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7961 -0.5814 -2.8098 5.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6656 -129.4209 -149.4234 -18.5139 8.3536 10.2161

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