GENERAL INFO

Title: 000105360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 8
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: -1327.65454804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3186 -4.2924 0.4471 5.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5097 -142.4331 -144.2425 -14.5518 -2.7508 6.8361

JOB |

Energies

Energy Value Units
SCF Done: -1327.65455449 Eh
Zero-point correction 0.281623 Eh
Thermal correction to Energy 0.305260 Eh
Thermal correction to Enthalpy 0.306204 Eh
Thermal correction to Gibbs Free Energy 0.229310 Eh
Sum of electronic and zero-point Energies -1327.372931 Eh
Sum of electronic and thermal Energies -1327.349295 Eh
Sum of electronic and thermal Enthalpies -1327.348350 Eh
Sum of electronic and thermal Free Energies -1327.425244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2239 -4.3780 0.2797 5.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7005 -144.2275 -144.2074 -14.1439 -1.8027 6.3491

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