GENERAL INFO

Title: 000104988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86925
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: -894.354442192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4190 2.9883 -0.0670 7.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5954 -93.4413 -118.2443 3.7090 -0.1269 -0.1469

JOB |

Energies

Energy Value Units
SCF Done: -894.354442659 Eh
Zero-point correction 0.208569 Eh
Thermal correction to Energy 0.222938 Eh
Thermal correction to Enthalpy 0.223883 Eh
Thermal correction to Gibbs Free Energy 0.166232 Eh
Sum of electronic and zero-point Energies -894.145873 Eh
Sum of electronic and thermal Energies -894.131504 Eh
Sum of electronic and thermal Enthalpies -894.130560 Eh
Sum of electronic and thermal Free Energies -894.188210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4495 2.9225 0.0053 7.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2307 -93.3528 -118.2447 3.1384 -0.0128 0.0018

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