GENERAL INFO

Title: 000267193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.364240582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9368 3.1782 0.4879 5.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0888 -101.9604 -110.1092 1.6990 5.7429 -3.2755

JOB |

Energies

Energy Value Units
SCF Done: -782.364242857 Eh
Zero-point correction 0.218877 Eh
Thermal correction to Energy 0.233569 Eh
Thermal correction to Enthalpy 0.234513 Eh
Thermal correction to Gibbs Free Energy 0.176553 Eh
Sum of electronic and zero-point Energies -782.145365 Eh
Sum of electronic and thermal Energies -782.130674 Eh
Sum of electronic and thermal Enthalpies -782.129730 Eh
Sum of electronic and thermal Free Energies -782.187689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9969 3.1184 0.1243 5.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6094 -104.8770 -108.0629 -3.3867 3.3852 5.1960

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