GENERAL INFO

Title: 000072991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1607.40894061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5672 -1.0798 2.9290 4.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2857 -161.0853 -211.9640 18.6565 -56.7405 -9.5354

JOB |

Energies

Energy Value Units
SCF Done: -1607.40893109 Eh
Zero-point correction 0.406244 Eh
Thermal correction to Energy 0.437588 Eh
Thermal correction to Enthalpy 0.438532 Eh
Thermal correction to Gibbs Free Energy 0.336847 Eh
Sum of electronic and zero-point Energies -1607.002688 Eh
Sum of electronic and thermal Energies -1606.971343 Eh
Sum of electronic and thermal Enthalpies -1606.970399 Eh
Sum of electronic and thermal Free Energies -1607.072084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5397 1.0895 -2.9586 4.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0753 -161.2967 -210.7347 -19.2911 57.4527 -8.2035

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