GENERAL INFO

Title: 000238448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.311519890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5344 -5.0613 -3.2029 6.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0788 -103.0649 -99.0712 -1.1823 2.3889 -1.3830

JOB |

Energies

Energy Value Units
SCF Done: -744.311534998 Eh
Zero-point correction 0.212860 Eh
Thermal correction to Energy 0.226951 Eh
Thermal correction to Enthalpy 0.227895 Eh
Thermal correction to Gibbs Free Energy 0.169254 Eh
Sum of electronic and zero-point Energies -744.098675 Eh
Sum of electronic and thermal Energies -744.084584 Eh
Sum of electronic and thermal Enthalpies -744.083640 Eh
Sum of electronic and thermal Free Energies -744.142281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2326 -5.5101 -0.2971 6.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8344 -101.9179 -99.2091 -2.8541 1.8892 -2.1727

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