GENERAL INFO

Title: 000209703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 1
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: -800.583223540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0406 -0.6995 0.0374 0.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4545 -103.0271 -117.0952 -5.6770 0.1188 -0.6864

JOB |

Energies

Energy Value Units
SCF Done: -800.583224565 Eh
Zero-point correction 0.238242 Eh
Thermal correction to Energy 0.253166 Eh
Thermal correction to Enthalpy 0.254110 Eh
Thermal correction to Gibbs Free Energy 0.194197 Eh
Sum of electronic and zero-point Energies -800.344982 Eh
Sum of electronic and thermal Energies -800.330059 Eh
Sum of electronic and thermal Enthalpies -800.329114 Eh
Sum of electronic and thermal Free Energies -800.389027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0407 0.7006 -0.0035 0.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4543 -102.9993 -117.1290 5.6762 0.0315 -0.0268

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