GENERAL INFO

Title: 000042596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -1096.43040474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8146 -3.5772 0.0008 7.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3579 -129.5983 -131.0374 -20.2298 -0.0029 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1096.43038656 Eh
Zero-point correction 0.177105 Eh
Thermal correction to Energy 0.193567 Eh
Thermal correction to Enthalpy 0.194511 Eh
Thermal correction to Gibbs Free Energy 0.132080 Eh
Sum of electronic and zero-point Energies -1096.253281 Eh
Sum of electronic and thermal Energies -1096.236819 Eh
Sum of electronic and thermal Enthalpies -1096.235875 Eh
Sum of electronic and thermal Free Energies -1096.298306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8560 3.4970 -0.0008 7.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5265 -128.9130 -131.0371 19.8287 0.0027 0.0010

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