GENERAL INFO

Title: 000297677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188977
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: -743.167486363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5226 1.5679 2.6028 4.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8505 -101.3374 -98.9307 8.7994 -8.9864 5.9039

JOB |

Energies

Energy Value Units
SCF Done: -743.167498541 Eh
Zero-point correction 0.193198 Eh
Thermal correction to Energy 0.206106 Eh
Thermal correction to Enthalpy 0.207051 Eh
Thermal correction to Gibbs Free Energy 0.153669 Eh
Sum of electronic and zero-point Energies -742.974301 Eh
Sum of electronic and thermal Energies -742.961392 Eh
Sum of electronic and thermal Enthalpies -742.960448 Eh
Sum of electronic and thermal Free Energies -743.013830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8627 -1.2396 2.2765 4.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1929 -99.6605 -100.6641 11.0991 7.0949 -5.7336

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