GENERAL INFO

Title: 000000661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1569.32990373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2639 -5.8820 5.7912 9.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2053 -170.6651 -178.7934 -66.0041 2.0978 -18.7431

JOB |

Energies

Energy Value Units
SCF Done: -1569.32991781 Eh
Zero-point correction 0.401010 Eh
Thermal correction to Energy 0.431948 Eh
Thermal correction to Enthalpy 0.432892 Eh
Thermal correction to Gibbs Free Energy 0.331963 Eh
Sum of electronic and zero-point Energies -1568.928908 Eh
Sum of electronic and thermal Energies -1568.897970 Eh
Sum of electronic and thermal Enthalpies -1568.897026 Eh
Sum of electronic and thermal Free Energies -1568.997955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3889 7.8550 -2.3122 9.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8704 -159.0004 -193.3163 59.6282 29.8760 -7.8075

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