GENERAL INFO

Title: 000292961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O7
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: -1212.04386574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1481 2.4019 -0.1040 5.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0455 -166.1784 -125.0260 -1.8174 1.9319 -5.3755

JOB |

Energies

Energy Value Units
SCF Done: -1212.04383243 Eh
Zero-point correction 0.229794 Eh
Thermal correction to Energy 0.251016 Eh
Thermal correction to Enthalpy 0.251960 Eh
Thermal correction to Gibbs Free Energy 0.176696 Eh
Sum of electronic and zero-point Energies -1211.814039 Eh
Sum of electronic and thermal Energies -1211.792817 Eh
Sum of electronic and thermal Enthalpies -1211.791872 Eh
Sum of electronic and thermal Free Energies -1211.867137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2084 2.2616 -0.2133 5.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4932 -166.9123 -124.2028 -2.2903 1.9369 2.4478

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