GENERAL INFO

Title: 000031840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 7
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: -1409.49870292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 3.9581 1.1570 4.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8572 -173.6311 -165.0833 -3.2870 8.9049 -8.3114

JOB |

Energies

Energy Value Units
SCF Done: -1409.49871016 Eh
Zero-point correction 0.388997 Eh
Thermal correction to Energy 0.419367 Eh
Thermal correction to Enthalpy 0.420311 Eh
Thermal correction to Gibbs Free Energy 0.325230 Eh
Sum of electronic and zero-point Energies -1409.109713 Eh
Sum of electronic and thermal Energies -1409.079343 Eh
Sum of electronic and thermal Enthalpies -1409.078399 Eh
Sum of electronic and thermal Free Energies -1409.173480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3674 3.9878 1.0560 4.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3619 -174.6750 -165.0838 -2.9735 6.8751 -7.9865

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