GENERAL INFO

Title: 000262685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168244
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: -743.093172803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0757 6.6377 1.3113 7.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8283 -102.8783 -94.7442 13.1336 3.9433 2.0625

JOB |

Energies

Energy Value Units
SCF Done: -743.093152605 Eh
Zero-point correction 0.190906 Eh
Thermal correction to Energy 0.203652 Eh
Thermal correction to Enthalpy 0.204596 Eh
Thermal correction to Gibbs Free Energy 0.150934 Eh
Sum of electronic and zero-point Energies -742.902247 Eh
Sum of electronic and thermal Energies -742.889501 Eh
Sum of electronic and thermal Enthalpies -742.888556 Eh
Sum of electronic and thermal Free Energies -742.942218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9971 6.7527 -0.8099 7.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4146 -101.0181 -96.8990 13.4798 -0.6035 4.5429

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