GENERAL INFO

Title: 000195398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 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: -1799.71787236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8963 0.9718 4.9197 5.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2022 -169.5235 -189.5914 -4.2249 0.6075 1.0646

JOB |

Energies

Energy Value Units
SCF Done: -1799.71780445 Eh
Zero-point correction 0.431839 Eh
Thermal correction to Energy 0.465302 Eh
Thermal correction to Enthalpy 0.466246 Eh
Thermal correction to Gibbs Free Energy 0.364945 Eh
Sum of electronic and zero-point Energies -1799.285965 Eh
Sum of electronic and thermal Energies -1799.252502 Eh
Sum of electronic and thermal Enthalpies -1799.251558 Eh
Sum of electronic and thermal Free Energies -1799.352859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0644 5.2714 -1.2189 5.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9099 -192.3736 -215.2440 -3.1915 4.3162 8.8472

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