GENERAL INFO

Title: 000104751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 10
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: -1712.38119853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1840 -0.4070 -0.8465 1.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9574 -184.0502 -168.1372 1.2810 2.5224 -4.5378

JOB |

Energies

Energy Value Units
SCF Done: -1712.38143034 Eh
Zero-point correction 0.439547 Eh
Thermal correction to Energy 0.472912 Eh
Thermal correction to Enthalpy 0.473856 Eh
Thermal correction to Gibbs Free Energy 0.370077 Eh
Sum of electronic and zero-point Energies -1711.941884 Eh
Sum of electronic and thermal Energies -1711.908518 Eh
Sum of electronic and thermal Enthalpies -1711.907574 Eh
Sum of electronic and thermal Free Energies -1712.011353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1488 -0.7993 0.5712 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5206 -166.9605 -185.5693 -2.1220 -3.3446 -1.5242

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