GENERAL INFO

Title: 000072477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 7 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: -1608.54835708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8482 -3.3524 2.7699 5.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4495 -187.0568 -174.9683 -0.8774 -16.8941 -2.5128

JOB |

Energies

Energy Value Units
SCF Done: -1608.54825988 Eh
Zero-point correction 0.430345 Eh
Thermal correction to Energy 0.460313 Eh
Thermal correction to Enthalpy 0.461257 Eh
Thermal correction to Gibbs Free Energy 0.365940 Eh
Sum of electronic and zero-point Energies -1608.117915 Eh
Sum of electronic and thermal Energies -1608.087947 Eh
Sum of electronic and thermal Enthalpies -1608.087003 Eh
Sum of electronic and thermal Free Energies -1608.182320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4707 3.6046 -2.8152 5.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8989 -186.3263 -176.5348 1.3367 17.0401 -1.8286

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