GENERAL INFO

Title: 000176569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 O 6
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: -1330.93715018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3288 2.4171 0.5732 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5378 -142.6329 -157.3860 -18.5569 18.4178 -7.0072

JOB |

Energies

Energy Value Units
SCF Done: -1330.93718389 Eh
Zero-point correction 0.323210 Eh
Thermal correction to Energy 0.348614 Eh
Thermal correction to Enthalpy 0.349558 Eh
Thermal correction to Gibbs Free Energy 0.264124 Eh
Sum of electronic and zero-point Energies -1330.613974 Eh
Sum of electronic and thermal Energies -1330.588570 Eh
Sum of electronic and thermal Enthalpies -1330.587626 Eh
Sum of electronic and thermal Free Energies -1330.673060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2507 2.3858 0.9989 4.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1151 -142.9638 -161.3413 -23.9665 12.7963 -0.8054

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