GENERAL INFO

Title: 000146567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78590
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: -894.334207317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3651 -1.1751 -0.0005 7.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9069 -96.7768 -118.3561 13.2366 -0.0020 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -894.334208067 Eh
Zero-point correction 0.207948 Eh
Thermal correction to Energy 0.222435 Eh
Thermal correction to Enthalpy 0.223379 Eh
Thermal correction to Gibbs Free Energy 0.166174 Eh
Sum of electronic and zero-point Energies -894.126260 Eh
Sum of electronic and thermal Energies -894.111773 Eh
Sum of electronic and thermal Enthalpies -894.110829 Eh
Sum of electronic and thermal Free Energies -894.168034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3565 -1.2280 0.0005 7.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8237 -96.6195 -118.3562 -12.9538 -0.0018 -0.0006

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