GENERAL INFO

Title: 000277772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.134495735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.5336 0.1816 0.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2695 -79.2010 -98.1704 0.0023 0.0055 5.8713

JOB |

Energies

Energy Value Units
SCF Done: -669.134495940 Eh
Zero-point correction 0.208807 Eh
Thermal correction to Energy 0.221497 Eh
Thermal correction to Enthalpy 0.222441 Eh
Thermal correction to Gibbs Free Energy 0.169168 Eh
Sum of electronic and zero-point Energies -668.925689 Eh
Sum of electronic and thermal Energies -668.912999 Eh
Sum of electronic and thermal Enthalpies -668.912055 Eh
Sum of electronic and thermal Free Energies -668.965328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5333 -0.1825 0.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2694 -79.0767 -98.1833 -0.0007 0.0008 -5.8093

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