GENERAL INFO

Title: 000127342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -723.295035529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1219 0.8699 1.4511 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5802 -89.0286 -102.6920 -26.1421 2.7672 -0.7345

JOB |

Energies

Energy Value Units
SCF Done: -723.295037379 Eh
Zero-point correction 0.205402 Eh
Thermal correction to Energy 0.218008 Eh
Thermal correction to Enthalpy 0.218952 Eh
Thermal correction to Gibbs Free Energy 0.165638 Eh
Sum of electronic and zero-point Energies -723.089635 Eh
Sum of electronic and thermal Energies -723.077030 Eh
Sum of electronic and thermal Enthalpies -723.076085 Eh
Sum of electronic and thermal Free Energies -723.129399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1233 0.8803 -1.4426 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3274 -89.1010 -102.6822 26.1212 2.9726 0.6717

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