GENERAL INFO

Title: 000063124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -762.548485562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7993 6.7604 1.6029 7.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0866 -119.8821 -105.1792 -0.1389 3.7208 -1.6341

JOB |

Energies

Energy Value Units
SCF Done: -762.548494246 Eh
Zero-point correction 0.232209 Eh
Thermal correction to Energy 0.246655 Eh
Thermal correction to Enthalpy 0.247600 Eh
Thermal correction to Gibbs Free Energy 0.190150 Eh
Sum of electronic and zero-point Energies -762.316285 Eh
Sum of electronic and thermal Energies -762.301839 Eh
Sum of electronic and thermal Enthalpies -762.300895 Eh
Sum of electronic and thermal Free Energies -762.358344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3395 -6.7841 0.1147 7.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1108 -120.1883 -105.3617 -2.7598 -2.9869 -1.8430

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