GENERAL INFO

Title: 000291205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O7
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: -1213.13943460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2552 7.2999 2.9661 7.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8431 -137.5858 -127.5772 3.9285 -9.5434 -2.5411

JOB |

Energies

Energy Value Units
SCF Done: -1213.13941837 Eh
Zero-point correction 0.251156 Eh
Thermal correction to Energy 0.272786 Eh
Thermal correction to Enthalpy 0.273731 Eh
Thermal correction to Gibbs Free Energy 0.196409 Eh
Sum of electronic and zero-point Energies -1212.888262 Eh
Sum of electronic and thermal Energies -1212.866632 Eh
Sum of electronic and thermal Enthalpies -1212.865688 Eh
Sum of electronic and thermal Free Energies -1212.943009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0637 2.7986 2.4360 7.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4252 -147.3174 -130.0691 2.6453 -6.5416 10.5417

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