GENERAL INFO

Title: 000132051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74899
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: -1567.93853905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7742 -7.3855 -7.8102 21.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2201 -210.2096 -187.4207 -3.3690 -2.3009 -13.2577

JOB |

Energies

Energy Value Units
SCF Done: -1567.93838312 Eh
Zero-point correction 0.376786 Eh
Thermal correction to Energy 0.404522 Eh
Thermal correction to Enthalpy 0.405466 Eh
Thermal correction to Gibbs Free Energy 0.317373 Eh
Sum of electronic and zero-point Energies -1567.561597 Eh
Sum of electronic and thermal Energies -1567.533861 Eh
Sum of electronic and thermal Enthalpies -1567.532917 Eh
Sum of electronic and thermal Free Energies -1567.621010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8955 -7.3281 4.3066 21.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3117 -214.2239 -182.8083 -2.1399 0.9647 8.1397

Report data Creative Commons License
This HTML file Creative Commons License