GENERAL INFO

Title: 000139041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -722.053251940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2298 -4.6259 0.0001 4.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8552 -100.9957 -101.6482 -0.4806 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -722.053260609 Eh
Zero-point correction 0.181578 Eh
Thermal correction to Energy 0.193971 Eh
Thermal correction to Enthalpy 0.194915 Eh
Thermal correction to Gibbs Free Energy 0.142628 Eh
Sum of electronic and zero-point Energies -721.871683 Eh
Sum of electronic and thermal Energies -721.859290 Eh
Sum of electronic and thermal Enthalpies -721.858345 Eh
Sum of electronic and thermal Free Energies -721.910633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4512 -4.6096 0.0001 4.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9380 -100.7575 -101.6482 -1.4242 -0.0001 -0.0002

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