GENERAL INFO

Title: 000135083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1325.63467553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4716 2.2126 1.0144 10.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5240 -127.6822 -142.2100 -26.9804 10.5541 -3.2888

JOB |

Energies

Energy Value Units
SCF Done: -1325.63468287 Eh
Zero-point correction 0.269847 Eh
Thermal correction to Energy 0.293174 Eh
Thermal correction to Enthalpy 0.294119 Eh
Thermal correction to Gibbs Free Energy 0.214797 Eh
Sum of electronic and zero-point Energies -1325.364836 Eh
Sum of electronic and thermal Energies -1325.341509 Eh
Sum of electronic and thermal Enthalpies -1325.340564 Eh
Sum of electronic and thermal Free Energies -1325.419885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3376 1.1014 -2.7378 10.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9060 -130.3733 -139.9952 26.2117 -4.9816 -7.0635

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