GENERAL INFO

Title: 000148540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 N 1 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: -854.102666207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8571 -7.7167 -0.0052 9.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8688 -104.3546 -103.5656 7.4849 0.0228 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -854.102667945 Eh
Zero-point correction 0.171505 Eh
Thermal correction to Energy 0.184017 Eh
Thermal correction to Enthalpy 0.184961 Eh
Thermal correction to Gibbs Free Energy 0.132137 Eh
Sum of electronic and zero-point Energies -853.931163 Eh
Sum of electronic and thermal Energies -853.918651 Eh
Sum of electronic and thermal Enthalpies -853.917707 Eh
Sum of electronic and thermal Free Energies -853.970531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9498 7.6454 -0.0052 9.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2656 -103.6918 -103.5656 6.8337 -0.0223 0.0128

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