GENERAL INFO

Title: 000003157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5 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: -1539.35392273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3919 -0.1348 -1.6164 5.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9759 -180.9800 -189.3803 17.9159 -4.1083 -0.8123

JOB |

Energies

Energy Value Units
SCF Done: -1539.35376897 Eh
Zero-point correction 0.455813 Eh
Thermal correction to Energy 0.484995 Eh
Thermal correction to Enthalpy 0.485939 Eh
Thermal correction to Gibbs Free Energy 0.395531 Eh
Sum of electronic and zero-point Energies -1538.897956 Eh
Sum of electronic and thermal Energies -1538.868774 Eh
Sum of electronic and thermal Enthalpies -1538.867830 Eh
Sum of electronic and thermal Free Energies -1538.958238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5066 0.4625 1.0781 5.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2308 -181.2256 -188.5149 -14.6523 10.7889 -3.4335

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