GENERAL INFO

Title: 000074147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42654
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: -1096.44901917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5713 -6.3035 0.0011 7.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7428 -143.4214 -126.3855 4.1968 0.0077 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1096.44902876 Eh
Zero-point correction 0.177876 Eh
Thermal correction to Energy 0.194928 Eh
Thermal correction to Enthalpy 0.195872 Eh
Thermal correction to Gibbs Free Energy 0.131307 Eh
Sum of electronic and zero-point Energies -1096.271153 Eh
Sum of electronic and thermal Energies -1096.254100 Eh
Sum of electronic and thermal Enthalpies -1096.253156 Eh
Sum of electronic and thermal Free Energies -1096.317722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4885 6.3497 -0.0011 7.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7041 -142.6026 -126.3854 -4.7719 -0.0073 -0.0012

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