GENERAL INFO

Title: 000073921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 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: -667.956946163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1836 -2.2249 -0.0005 5.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3729 -98.3144 -85.6575 -11.1537 0.0141 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -667.956946441 Eh
Zero-point correction 0.185435 Eh
Thermal correction to Energy 0.197631 Eh
Thermal correction to Enthalpy 0.198575 Eh
Thermal correction to Gibbs Free Energy 0.145625 Eh
Sum of electronic and zero-point Energies -667.771511 Eh
Sum of electronic and thermal Energies -667.759315 Eh
Sum of electronic and thermal Enthalpies -667.758371 Eh
Sum of electronic and thermal Free Energies -667.811322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1882 -2.2141 -0.0032 5.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9649 -98.3266 -85.6575 -11.0784 0.0032 -0.0256

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