GENERAL INFO

Title: 000128217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5 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: -1614.49591166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7092 -0.5187 1.5517 6.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4083 -192.5661 -193.8675 9.4759 -11.4738 -4.3377

JOB |

Energies

Energy Value Units
SCF Done: -1614.49579073 Eh
Zero-point correction 0.459065 Eh
Thermal correction to Energy 0.489624 Eh
Thermal correction to Enthalpy 0.490568 Eh
Thermal correction to Gibbs Free Energy 0.396996 Eh
Sum of electronic and zero-point Energies -1614.036726 Eh
Sum of electronic and thermal Energies -1614.006167 Eh
Sum of electronic and thermal Enthalpies -1614.005223 Eh
Sum of electronic and thermal Free Energies -1614.098795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7968 -0.1349 1.2203 6.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3601 -196.4469 -191.2466 2.3413 -14.8283 -3.5385

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