GENERAL INFO

Title: 000243716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO2
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: -743.104546471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 -0.4484 -0.3962 1.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2447 -100.0132 -101.0982 0.7248 -1.4048 1.1942

JOB |

Energies

Energy Value Units
SCF Done: -743.104572695 Eh
Zero-point correction 0.190914 Eh
Thermal correction to Energy 0.204076 Eh
Thermal correction to Enthalpy 0.205021 Eh
Thermal correction to Gibbs Free Energy 0.149939 Eh
Sum of electronic and zero-point Energies -742.913658 Eh
Sum of electronic and thermal Energies -742.900496 Eh
Sum of electronic and thermal Enthalpies -742.899552 Eh
Sum of electronic and thermal Free Energies -742.954634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7804 0.5165 0.0057 1.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2520 -99.2348 -101.9370 -1.3195 0.0197 -0.0153

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