GENERAL INFO

Title: 000287669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O8
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: -1638.07665274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 6.7037 0.6906 6.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3067 -203.8271 -202.0948 -2.5838 12.5624 0.6917

JOB |

Energies

Energy Value Units
SCF Done: -1638.07662167 Eh
Zero-point correction 0.443682 Eh
Thermal correction to Energy 0.474766 Eh
Thermal correction to Enthalpy 0.475711 Eh
Thermal correction to Gibbs Free Energy 0.376266 Eh
Sum of electronic and zero-point Energies -1637.632939 Eh
Sum of electronic and thermal Energies -1637.601855 Eh
Sum of electronic and thermal Enthalpies -1637.600911 Eh
Sum of electronic and thermal Free Energies -1637.700355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2796 6.7369 0.0808 6.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.1467 -204.4517 -202.4412 0.2861 13.2265 -0.9727

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