GENERAL INFO

Title: 000096175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1176.34772938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7080 -2.2345 1.0502 4.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8145 -125.9026 -140.5150 -7.6448 -1.4886 3.1928

JOB |

Energies

Energy Value Units
SCF Done: -1176.34773653 Eh
Zero-point correction 0.255574 Eh
Thermal correction to Energy 0.276921 Eh
Thermal correction to Enthalpy 0.277866 Eh
Thermal correction to Gibbs Free Energy 0.204728 Eh
Sum of electronic and zero-point Energies -1176.092163 Eh
Sum of electronic and thermal Energies -1176.070815 Eh
Sum of electronic and thermal Enthalpies -1176.069871 Eh
Sum of electronic and thermal Free Energies -1176.143009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6212 2.3728 -1.0508 4.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9196 -125.4082 -140.3060 7.7942 1.1185 3.2618

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