GENERAL INFO

Title: 000068830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 3
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: -834.353033198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9002 -2.5214 0.0001 4.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9668 -110.7210 -105.1635 9.9617 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -834.353033762 Eh
Zero-point correction 0.184794 Eh
Thermal correction to Energy 0.198183 Eh
Thermal correction to Enthalpy 0.199128 Eh
Thermal correction to Gibbs Free Energy 0.144267 Eh
Sum of electronic and zero-point Energies -834.168239 Eh
Sum of electronic and thermal Energies -834.154850 Eh
Sum of electronic and thermal Enthalpies -834.153906 Eh
Sum of electronic and thermal Free Energies -834.208767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8856 -2.5438 0.0001 4.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3042 -110.7235 -105.1634 9.4672 0.0010 0.0002

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