GENERAL INFO

Title: 000096942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 2
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: -744.337967458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2605 5.9500 -0.2107 6.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9484 -94.1743 -103.2644 -18.4986 1.6789 -2.1537

JOB |

Energies

Energy Value Units
SCF Done: -744.337971427 Eh
Zero-point correction 0.214449 Eh
Thermal correction to Energy 0.228173 Eh
Thermal correction to Enthalpy 0.229117 Eh
Thermal correction to Gibbs Free Energy 0.174181 Eh
Sum of electronic and zero-point Energies -744.123523 Eh
Sum of electronic and thermal Energies -744.109798 Eh
Sum of electronic and thermal Enthalpies -744.108854 Eh
Sum of electronic and thermal Free Energies -744.163791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4853 -6.0662 0.0043 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2740 -99.6470 -103.4869 -17.1685 -0.0050 0.0097

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