GENERAL INFO

Title: 000220374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O7
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: -1447.54363273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0329 6.1248 -1.0708 6.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4019 -203.1855 -160.0688 7.2624 11.0824 6.7177

JOB |

Energies

Energy Value Units
SCF Done: -1447.54352929 Eh
Zero-point correction 0.397040 Eh
Thermal correction to Energy 0.425814 Eh
Thermal correction to Enthalpy 0.426758 Eh
Thermal correction to Gibbs Free Energy 0.332320 Eh
Sum of electronic and zero-point Energies -1447.146490 Eh
Sum of electronic and thermal Energies -1447.117716 Eh
Sum of electronic and thermal Enthalpies -1447.116771 Eh
Sum of electronic and thermal Free Energies -1447.211209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9357 6.0660 1.5609 6.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6546 -200.3582 -161.1283 -7.0867 7.8560 -10.3444

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