GENERAL INFO

Title: 000262972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O11
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: -1745.76271129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5273 -0.0955 -1.1451 4.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6010 -217.2967 -203.2009 10.7287 -8.4378 17.4995

JOB |

Energies

Energy Value Units
SCF Done: -1745.76263185 Eh
Zero-point correction 0.371394 Eh
Thermal correction to Energy 0.402533 Eh
Thermal correction to Enthalpy 0.403478 Eh
Thermal correction to Gibbs Free Energy 0.303036 Eh
Sum of electronic and zero-point Energies -1745.391238 Eh
Sum of electronic and thermal Energies -1745.360098 Eh
Sum of electronic and thermal Enthalpies -1745.359154 Eh
Sum of electronic and thermal Free Energies -1745.459596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8335 -4.0312 1.4827 4.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3567 -228.7201 -193.9493 14.4516 9.0185 3.4608

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