GENERAL INFO

Title: 000136364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 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: -1007.61020256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8862 -5.9925 -0.0386 7.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9877 -140.9234 -127.8847 -6.7571 0.0501 0.0577

JOB |

Energies

Energy Value Units
SCF Done: -1007.61019715 Eh
Zero-point correction 0.218584 Eh
Thermal correction to Energy 0.234809 Eh
Thermal correction to Enthalpy 0.235753 Eh
Thermal correction to Gibbs Free Energy 0.173394 Eh
Sum of electronic and zero-point Energies -1007.391613 Eh
Sum of electronic and thermal Energies -1007.375389 Eh
Sum of electronic and thermal Enthalpies -1007.374444 Eh
Sum of electronic and thermal Free Energies -1007.436803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8581 -6.0153 -0.0331 7.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5446 -140.6844 -127.8861 6.8352 -0.0795 -0.0116

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