GENERAL INFO

Title: 000135075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70157
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: -894.338282739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5182 4.6295 -0.0001 7.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6808 -94.4760 -118.4075 -17.5111 -0.0057 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -894.338285085 Eh
Zero-point correction 0.208259 Eh
Thermal correction to Energy 0.221632 Eh
Thermal correction to Enthalpy 0.222576 Eh
Thermal correction to Gibbs Free Energy 0.168473 Eh
Sum of electronic and zero-point Energies -894.130026 Eh
Sum of electronic and thermal Energies -894.116654 Eh
Sum of electronic and thermal Enthalpies -894.115709 Eh
Sum of electronic and thermal Free Energies -894.169812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5130 4.6368 0.0001 7.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1482 -94.4194 -118.4075 16.9449 -0.0057 -0.0074

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