GENERAL INFO

Title: 000126805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 4 O 8
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: -1671.52607046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5220 1.2151 -0.0232 1.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2657 -188.5399 -204.1296 14.0805 -0.5042 0.1501

JOB |

Energies

Energy Value Units
SCF Done: -1671.52607999 Eh
Zero-point correction 0.442799 Eh
Thermal correction to Energy 0.475387 Eh
Thermal correction to Enthalpy 0.476331 Eh
Thermal correction to Gibbs Free Energy 0.373230 Eh
Sum of electronic and zero-point Energies -1671.083281 Eh
Sum of electronic and thermal Energies -1671.050693 Eh
Sum of electronic and thermal Enthalpies -1671.049749 Eh
Sum of electronic and thermal Free Energies -1671.152850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5267 -1.2132 -0.0129 1.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4066 -188.7477 -204.0898 14.2921 1.5699 0.1216

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