GENERAL INFO

Title: 000040019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -1135.69451500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1837 0.0895 -0.0009 1.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1435 -128.1432 -137.5875 44.6808 -0.0029 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1135.69452654 Eh
Zero-point correction 0.204358 Eh
Thermal correction to Energy 0.223490 Eh
Thermal correction to Enthalpy 0.224434 Eh
Thermal correction to Gibbs Free Energy 0.154343 Eh
Sum of electronic and zero-point Energies -1135.490168 Eh
Sum of electronic and thermal Energies -1135.471036 Eh
Sum of electronic and thermal Enthalpies -1135.470092 Eh
Sum of electronic and thermal Free Energies -1135.540184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1821 -0.1079 -0.0009 1.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6256 -126.7487 -137.5874 44.5752 0.0028 0.0052

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