GENERAL INFO

Title: 000006037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1568.15996515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8966 -0.5818 1.3965 11.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3592 -182.4727 -198.7883 27.3847 -40.2282 4.6968

JOB |

Energies

Energy Value Units
SCF Done: -1568.15998539 Eh
Zero-point correction 0.378604 Eh
Thermal correction to Energy 0.408392 Eh
Thermal correction to Enthalpy 0.409336 Eh
Thermal correction to Gibbs Free Energy 0.309144 Eh
Sum of electronic and zero-point Energies -1567.781381 Eh
Sum of electronic and thermal Energies -1567.751593 Eh
Sum of electronic and thermal Enthalpies -1567.750649 Eh
Sum of electronic and thermal Free Energies -1567.850842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9040 -1.3816 0.4560 11.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7358 -195.9772 -186.1943 -38.7502 28.8247 7.7807

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