GENERAL INFO

Title: 000107705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 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: -894.225245373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3224 1.0963 0.4293 4.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5043 -109.9925 -114.9279 17.7962 -1.5701 1.8593

JOB |

Energies

Energy Value Units
SCF Done: -894.225247682 Eh
Zero-point correction 0.207513 Eh
Thermal correction to Energy 0.221526 Eh
Thermal correction to Enthalpy 0.222470 Eh
Thermal correction to Gibbs Free Energy 0.166508 Eh
Sum of electronic and zero-point Energies -894.017734 Eh
Sum of electronic and thermal Energies -894.003721 Eh
Sum of electronic and thermal Enthalpies -894.002777 Eh
Sum of electronic and thermal Free Energies -894.058740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3257 -1.0866 -0.4202 4.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9630 -110.0408 -114.8952 -17.9702 1.3834 1.8385

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