GENERAL INFO

Title: 000242586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145929
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: -743.121091982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4621 2.9123 -1.4990 3.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5012 -98.0725 -100.0438 -14.4571 7.5627 -2.5423

JOB |

Energies

Energy Value Units
SCF Done: -743.121093061 Eh
Zero-point correction 0.192083 Eh
Thermal correction to Energy 0.204710 Eh
Thermal correction to Enthalpy 0.205655 Eh
Thermal correction to Gibbs Free Energy 0.151583 Eh
Sum of electronic and zero-point Energies -742.929010 Eh
Sum of electronic and thermal Energies -742.916383 Eh
Sum of electronic and thermal Enthalpies -742.915438 Eh
Sum of electronic and thermal Free Energies -742.969510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4572 -3.2767 0.0612 3.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5761 -96.1881 -101.7243 -16.3146 0.0673 0.6543

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