GENERAL INFO

Title: 000272867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2O7
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: -1560.74499776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3555 2.8770 -0.6443 3.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0442 -156.2572 -185.8810 26.8532 3.8880 5.5194

JOB |

Energies

Energy Value Units
SCF Done: -1560.74494237 Eh
Zero-point correction 0.396570 Eh
Thermal correction to Energy 0.426299 Eh
Thermal correction to Enthalpy 0.427243 Eh
Thermal correction to Gibbs Free Energy 0.330694 Eh
Sum of electronic and zero-point Energies -1560.348372 Eh
Sum of electronic and thermal Energies -1560.318644 Eh
Sum of electronic and thermal Enthalpies -1560.317699 Eh
Sum of electronic and thermal Free Energies -1560.414248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9638 2.4852 -0.7016 3.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9795 -166.2713 -186.2862 31.7256 1.9595 6.1530

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