GENERAL INFO

Title: 000149470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 4 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: -1521.31243347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.4944 0.0011 0.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0848 -207.5720 -184.9881 0.0053 -14.3895 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1521.31243367 Eh
Zero-point correction 0.436425 Eh
Thermal correction to Energy 0.466512 Eh
Thermal correction to Enthalpy 0.467456 Eh
Thermal correction to Gibbs Free Energy 0.370778 Eh
Sum of electronic and zero-point Energies -1520.876009 Eh
Sum of electronic and thermal Energies -1520.845922 Eh
Sum of electronic and thermal Enthalpies -1520.844978 Eh
Sum of electronic and thermal Free Energies -1520.941655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.4944 0.0012 0.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1247 -207.6594 -184.9483 0.0032 14.3893 0.0013

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