GENERAL INFO

Title: 000173311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1735.56936260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9862 -1.0454 -1.9873 5.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7719 -182.8455 -181.2859 10.3440 -2.6221 23.5440

JOB |

Energies

Energy Value Units
SCF Done: -1735.56936098 Eh
Zero-point correction 0.468214 Eh
Thermal correction to Energy 0.499769 Eh
Thermal correction to Enthalpy 0.500713 Eh
Thermal correction to Gibbs Free Energy 0.405550 Eh
Sum of electronic and zero-point Energies -1735.101147 Eh
Sum of electronic and thermal Energies -1735.069592 Eh
Sum of electronic and thermal Enthalpies -1735.068648 Eh
Sum of electronic and thermal Free Energies -1735.163811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0687 -0.6905 -2.0427 5.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5540 -184.5674 -173.6903 18.8453 4.1950 -21.9128

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