GENERAL INFO

Title: 000126276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 6 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: -1553.26437492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6382 -0.8834 -4.2940 5.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2463 -180.8235 -185.4367 -6.5831 -9.7238 16.1359

JOB |

Energies

Energy Value Units
SCF Done: -1553.26424109 Eh
Zero-point correction 0.414352 Eh
Thermal correction to Energy 0.443222 Eh
Thermal correction to Enthalpy 0.444166 Eh
Thermal correction to Gibbs Free Energy 0.352042 Eh
Sum of electronic and zero-point Energies -1552.849889 Eh
Sum of electronic and thermal Energies -1552.821019 Eh
Sum of electronic and thermal Enthalpies -1552.820075 Eh
Sum of electronic and thermal Free Energies -1552.912199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9062 -1.0773 -4.0703 5.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0135 -178.9471 -188.4930 -10.1909 -12.3673 15.5226

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