GENERAL INFO

Title: 000161863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 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: -1786.11765967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2132 -2.3114 -3.3367 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3872 -215.2458 -191.6823 34.1054 17.1508 -8.2201

JOB |

Energies

Energy Value Units
SCF Done: -1786.11759475 Eh
Zero-point correction 0.402475 Eh
Thermal correction to Energy 0.435731 Eh
Thermal correction to Enthalpy 0.436675 Eh
Thermal correction to Gibbs Free Energy 0.337138 Eh
Sum of electronic and zero-point Energies -1785.715119 Eh
Sum of electronic and thermal Energies -1785.681864 Eh
Sum of electronic and thermal Enthalpies -1785.680920 Eh
Sum of electronic and thermal Free Energies -1785.780457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4110 2.2837 -3.3367 4.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3898 -211.8784 -194.8148 32.9964 -18.5778 10.6148

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