GENERAL INFO

Title: 000273363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O7
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: -1487.01098945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8283 -1.9194 -1.9325 5.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2342 -167.6617 -182.2076 10.4521 19.3170 3.5673

JOB |

Energies

Energy Value Units
SCF Done: -1487.01100784 Eh
Zero-point correction 0.429279 Eh
Thermal correction to Energy 0.459929 Eh
Thermal correction to Enthalpy 0.460873 Eh
Thermal correction to Gibbs Free Energy 0.358630 Eh
Sum of electronic and zero-point Energies -1486.581729 Eh
Sum of electronic and thermal Energies -1486.551079 Eh
Sum of electronic and thermal Enthalpies -1486.550135 Eh
Sum of electronic and thermal Free Energies -1486.652378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2341 -5.2655 -1.7170 5.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3719 -179.6746 -180.5611 -5.6140 10.3022 -17.7087

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