GENERAL INFO

Title: 000027047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 4
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: -909.311136713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9817 -5.7090 0.0041 7.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2593 -106.3417 -108.1621 14.9331 -0.0094 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -909.311134182 Eh
Zero-point correction 0.187327 Eh
Thermal correction to Energy 0.200954 Eh
Thermal correction to Enthalpy 0.201898 Eh
Thermal correction to Gibbs Free Energy 0.146164 Eh
Sum of electronic and zero-point Energies -909.123807 Eh
Sum of electronic and thermal Energies -909.110180 Eh
Sum of electronic and thermal Enthalpies -909.109236 Eh
Sum of electronic and thermal Free Energies -909.164970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7136 5.9321 -0.0017 7.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3114 -104.5663 -108.1620 -13.8890 0.0064 0.0088

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