GENERAL INFO

Title: 000086926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -778.077987990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6961 -1.3161 0.4786 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3400 -98.2841 -94.2864 -10.5712 -0.4962 -5.6270

JOB |

Energies

Energy Value Units
SCF Done: -778.077991080 Eh
Zero-point correction 0.158953 Eh
Thermal correction to Energy 0.172007 Eh
Thermal correction to Enthalpy 0.172952 Eh
Thermal correction to Gibbs Free Energy 0.118225 Eh
Sum of electronic and zero-point Energies -777.919038 Eh
Sum of electronic and thermal Energies -777.905984 Eh
Sum of electronic and thermal Enthalpies -777.905039 Eh
Sum of electronic and thermal Free Energies -777.959766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7103 1.3000 0.4722 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3122 -98.0530 -94.2796 -10.7509 0.4805 5.6808

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