GENERAL INFO

Title: 000124912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1324.60245524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5741 -2.6078 2.9338 4.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2944 -165.5832 -133.7085 7.5743 -0.8433 5.4029

JOB |

Energies

Energy Value Units
SCF Done: -1324.60241467 Eh
Zero-point correction 0.245915 Eh
Thermal correction to Energy 0.269857 Eh
Thermal correction to Enthalpy 0.270801 Eh
Thermal correction to Gibbs Free Energy 0.186437 Eh
Sum of electronic and zero-point Energies -1324.356500 Eh
Sum of electronic and thermal Energies -1324.332558 Eh
Sum of electronic and thermal Enthalpies -1324.331614 Eh
Sum of electronic and thermal Free Energies -1324.415978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6143 -3.9001 -0.2614 4.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6932 -154.0823 -144.0053 -7.0655 6.7611 15.9406

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