GENERAL INFO

Title: 000193656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 6 O 5
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: -1479.27305185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3344 0.2369 -0.4745 7.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7844 -206.3171 -170.0775 -37.1579 -6.9187 5.4175

JOB |

Energies

Energy Value Units
SCF Done: -1479.27303897 Eh
Zero-point correction 0.432912 Eh
Thermal correction to Energy 0.462621 Eh
Thermal correction to Enthalpy 0.463565 Eh
Thermal correction to Gibbs Free Energy 0.367988 Eh
Sum of electronic and zero-point Energies -1478.840127 Eh
Sum of electronic and thermal Energies -1478.810418 Eh
Sum of electronic and thermal Enthalpies -1478.809474 Eh
Sum of electronic and thermal Free Energies -1478.905051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2086 1.4059 0.3719 7.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2834 -220.2176 -172.2651 35.5891 2.4284 10.7056

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