GENERAL INFO

Title: 000168809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 7 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: -1682.53732391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3079 2.6729 2.6698 8.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6342 -190.1369 -215.4423 36.0440 40.3195 8.6229

JOB |

Energies

Energy Value Units
SCF Done: -1682.53729539 Eh
Zero-point correction 0.410237 Eh
Thermal correction to Energy 0.442915 Eh
Thermal correction to Enthalpy 0.443859 Eh
Thermal correction to Gibbs Free Energy 0.337772 Eh
Sum of electronic and zero-point Energies -1682.127059 Eh
Sum of electronic and thermal Energies -1682.094380 Eh
Sum of electronic and thermal Enthalpies -1682.093436 Eh
Sum of electronic and thermal Free Energies -1682.199524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2294 2.4484 -3.0675 8.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6625 -192.9354 -211.6463 -29.4933 46.5910 -15.5035

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