GENERAL INFO

Title: 000149073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1440.00205383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6355 8.6308 1.7052 11.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6601 -166.4484 -180.3289 4.3268 17.5474 11.2795

JOB |

Energies

Energy Value Units
SCF Done: -1440.00188675 Eh
Zero-point correction 0.402920 Eh
Thermal correction to Energy 0.430803 Eh
Thermal correction to Enthalpy 0.431747 Eh
Thermal correction to Gibbs Free Energy 0.340978 Eh
Sum of electronic and zero-point Energies -1439.598967 Eh
Sum of electronic and thermal Energies -1439.571083 Eh
Sum of electronic and thermal Enthalpies -1439.570139 Eh
Sum of electronic and thermal Free Energies -1439.660909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3709 7.9792 1.4056 11.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9669 -165.2508 -181.1065 5.3392 17.7443 11.3552

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