GENERAL INFO

Title: 000196690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 O 10
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: -1516.06006764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7210 -0.0242 -2.1013 6.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5394 -147.1536 -179.1735 -1.2923 -7.4584 -24.6776

JOB |

Energies

Energy Value Units
SCF Done: -1516.05992256 Eh
Zero-point correction 0.385225 Eh
Thermal correction to Energy 0.412899 Eh
Thermal correction to Enthalpy 0.413844 Eh
Thermal correction to Gibbs Free Energy 0.325875 Eh
Sum of electronic and zero-point Energies -1515.674697 Eh
Sum of electronic and thermal Energies -1515.647023 Eh
Sum of electronic and thermal Enthalpies -1515.646079 Eh
Sum of electronic and thermal Free Energies -1515.734048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1539 1.8486 -2.6753 6.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1033 -150.6149 -179.1641 4.5400 -14.2877 -22.2616

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